ChemSpider 2D Image | IPC | C10H13NO2

IPC

  • Molecular FormulaC10H13NO2
  • Average mass179.216 Da
  • Monoisotopic mass179.094635 Da
  • ChemSpider ID23083

More details:



Featured data source



Validated by Experts, Validated by Users, Non-Validated, Removed by Users

122-42-9 [RN]
200-659-6 [EINECS]
204-542-0 [EINECS]
2209666
Carbamic acid, N-phenyl-, 1-methylethyl ester [ACD/Index Name]
Carbanilic Acid Isopropyl Ester
FD9100000
IPC
IsoPPC
isopropyl n-phenylcarbamate
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

. [DBID]
45641_RIEDEL [DBID]
45898_RIEDEL [DBID]
AI3-14879 [DBID]
BRN 2209666 [DBID]
Caswell No. 510 [DBID]
Enamine_005910 [DBID]
EPA Pesticide Chemical Code 047601 [DBID]
HSDB 602 [DBID]
NSC 2105 [DBID]
More...
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      86-89 °C Alfa Aesar
      87.3 °C Jean-Claude Bradley Open Melting Point Dataset 17686
      88 °C Jean-Claude Bradley Open Melting Point Dataset 7382
      86-89 °C Alfa Aesar B24998
      87.3 °C Parchem – fine & specialty chemicals 38552
  • Miscellaneous
    • Toxicity:

      Organic Compound; Pesticide; Amine; Ether; Ester; Carbamate; Synthetic Compound Toxin, Toxin-Target Database T3D1002
    • Safety:

      22 Alfa Aesar B24998
      26-36/37 Alfa Aesar B24998
      H302 Alfa Aesar B24998
      P264-P270-P301+P312-P330-P501a Alfa Aesar B24998
      Warning Alfa Aesar B24998
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar B24998
    • Chemical Class:

      A carbamate ester that is the isopropyl ester of phenylcarbamic acid. It is a selective herbicide used for the control of annual grasses and some broad-leaf weeds and is also a growth regulator for co ntrol of sprouting in stored potatoes. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82035
  • Gas Chromatography
    • Retention Index (Kovats):

      1394 (estimated with error: 89) NIST Spectra mainlib_245208, replib_158627, replib_32679
      1438 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 160 C; CAS no: 122429; Active phase: OV-1; Data type: Kovats RI; Authors: Erdmann, F.; Rochholz, G.; Schutz, H., Retention-indices on OV-1 of approximately 170 commonly used pesticides, Mikrochim. Acta, 106, 1992, 219-226.) NIST Spectra nist ri
      1456 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 190 C; CAS no: 122429; Active phase: OV-1; Data type: Kovats RI; Authors: Erdmann, F.; Rochholz, G.; Schutz, H., Retention-indices on OV-1 of approximately 170 commonly used pesticides, Mikrochim. Acta, 106, 1992, 219-226.) NIST Spectra nist ri
      1477 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 220 C; CAS no: 122429; Active phase: OV-1; Data type: Kovats RI; Authors: Erdmann, F.; Rochholz, G.; Schutz, H., Retention-indices on OV-1 of approximately 170 commonly used pesticides, Mikrochim. Acta, 106, 1992, 219-226.) NIST Spectra nist ri
      1431 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 140 C; CAS no: 122429; Active phase: SE-30; Data type: Kovats RI; Authors: Gerqasimenko, V.A.; Voskoboinikov, V.V., Thermostability and gas chromatographic retention of substituted alkylarlcarbmates, Zh. Anal. Khim., 62(11), 1987, 2043-2047.) NIST Spectra nist ri
      1432 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 140 C; CAS no: 122429; Active phase: SE-30; Data type: Kovats RI; Authors: Gerqasimenko, V.A.; Voskoboinikov, V.V., Thermostability and gas chromatographic retention of substituted alkylarlcarbmates, Zh. Anal. Khim., 62(11), 1987, 2043-2047.) NIST Spectra nist ri
      1434 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 160 C; CAS no: 122429; Active phase: SE-30; Data type: Kovats RI; Authors: Gerqasimenko, V.A.; Voskoboinikov, V.V., Thermostability and gas chromatographic retention of substituted alkylarlcarbmates, Zh. Anal. Khim., 62(11), 1987, 2043-2047.) NIST Spectra nist ri
      1437 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 100 m; Column type: Packed; Start T: 160 C; CAS no: 122429; Active phase: SE-30; Data type: Kovats RI; Authors: Gudovicheva, N.N.; Boitsov, E.N., Gas-liquid chromatography of secondary carbamates, Zh. Anal. Khim., 40(8), 1985, 1521-1524.) NIST Spectra nist ri
      2000 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 1 m; Column type: Packed; Start T: 160 C; CAS no: 122429; Active phase: PEG 4000; Carrier gas: N2; Substrate: Inerton AW (0.16-0.20 mm); Data type: Kovats RI; Authors: Gudovicheva, N.N.; Boitsov, E.N., Gas-liquid chromatography of secondary carbamates, Zh. Anal. Khim., 40(8), 1985, 1521-1524.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1436.2 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 280 C; Start time: 4 min; CAS no: 122429; Active phase: CP-Sil5 CB MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Dalluge, J.; van Rijn, M.; Beens, J.; Vreuls, R.J.J.; Brinkman, U.A.Th., Comprehensive two-dimensional gas chromatography with time-of-flight mass spectrometric detection applied to the determination of pesticides in food extracts, J. Chromatogr. A, 965, 2002, 207-217.) NIST Spectra nist ri
      1447.1 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 12 m; Column type: Capillary; Heat rate: 18 K/min; Start T: 60 C; End T: 265 C; Start time: 1 min; CAS no: 122429; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Liao, W.; Joe, T.; Cusick, W.G., Multiresidue screening method for fresh fruits and vegetables with gas chromatographic/mass spectrometric detection, J. Ass. Offic. Anal. Chem, 74(3), 1991, 554-565.) NIST Spectra nist ri
      1444 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.1 m; Column type: Packed; Heat rate: 8.5 K/min; Start T: 50 C; End T: 300 C; CAS no: 122429; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Saxton, W.L., Emergence temperature indices and relative retention times of pesticides and industrial chemicals determined by linear programmed temperature gas chromatography, J. Chromatogr., 393, 1987, 175-194.) NIST Spectra nist ri
      1422.7 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; CAS no: 122429; Active phase: DC-200; Carrier gas: He; Substrate: Chromosorb W HP (80-100 mesh); Data type: Normal alkane RI; Authors: Laski, R.R.; Watts, R.R., Gas chromatography of organonitrogen pesticides, using a nitrogen-specific detection system, J. Ass. Offic. Anal. Chem, 55(2), 1973, 328-332.) NIST Spectra nist ri
      1439.7 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 100C(1min) => 30C/min=> 150C(2min) => 3C/min=> 205C => 10C/min =>260C(29min); CAS no: 122429; Active phase: SE-54; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J., Pesticide residue analysis in foodstuffs applying capillary gas chromatography with mass spectrometric detection State-of-the-art use of modified DFG-multimethod S19 and automated data evaluation, J. Chromatogr. A, 892, 2000, 347-377.) NIST Spectra nist ri
      1447.9 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 57 0C (1 min) ^ 15 0C/min -> 130 0C (1 min) ^ 2.3 0C/min -> 270 0C (20 min); CAS no: 122429; Active phase: DB-5; Data type: Normal alkane RI; Authors: Bernal, J.L.; del Nozal, M.J.; Atienza, J.; Jimenez, J.J., Multidetermination of PCBs and pesticides by use of a dual GC column-dual detector system, Chromatographia, 33(1/2), 1992, 67-76.) NIST Spectra nist ri
    • Retention Index (Linear):

      1459 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 300 C; CAS no: 122429; Active phase: SLB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Mondello, L.; Casilli, A.; Tranchida, P.Q.; Presti, M.L.; Dugo, P.; Dugo, G., Comprehensive gas chromatography coupled to mass spectrometry for the separation of pesticides in a very complex matrix, Anal. Bioanal. Chem., 389, 2007, 1755-1763.) NIST Spectra nist ri
      1462 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 300 C; CAS no: 122429; Active phase: SLB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Mondello, L.; Casilli, A.; Tranchida, P.Q.; Presti, M.L.; Dugo, P.; Dugo, G., Comprehensive gas chromatography coupled to mass spectrometry for the separation of pesticides in a very complex matrix, Anal. Bioanal. Chem., 389, 2007, 1755-1763.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 221.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.8±3.0 kJ/mol
Flash Point: 87.7±18.7 °C
Index of Refraction: 1.547
Molar Refractivity: 51.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.65
ACD/LogD (pH 5.5): 2.68
ACD/BCF (pH 5.5): 63.78
ACD/KOC (pH 5.5): 681.41
ACD/LogD (pH 7.4): 2.68
ACD/BCF (pH 7.4): 63.78
ACD/KOC (pH 7.4): 681.42
Polar Surface Area: 38 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 39.8±3.0 dyne/cm
Molar Volume: 162.3±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.66
    Log Kow (Exper. database match) =  2.60
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  256.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  35.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00474  (Modified Grain method)
    MP  (exp database):  87.3 deg C
    Subcooled liquid VP: 0.0188 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  334.4
       log Kow used: 2.60 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  179 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  202.43 mg/L
    Wat Sol (Exper. database match) =  179.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.85E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.343E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (exp database)
  Log Kaw used:  -5.803  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.403
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8699
   Biowin2 (Non-Linear Model)     :   0.9635
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7784  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7877  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1267
   Biowin6 (MITI Non-Linear Model):   0.1558
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2521
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.51 Pa (0.0188 mm Hg)
  Log Koa (Koawin est  ): 8.403
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2E-006 
       Octanol/air (Koa) model:  6.21E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.32E-005 
       Mackay model           :  9.57E-005 
       Octanol/air (Koa) model:  0.00494 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.3045 E-12 cm3/molecule-sec
      Half-Life =     0.204 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.454 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.95E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  128.4
      Log Koc:  2.108 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.616E-004  L/mol-sec
  Kb Half-Life at pH 8:      83.944  years  
  Kb Half-Life at pH 7:     839.445  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.302 (BCF = 20.04)
       log Kow used: 2.60 (expkow database)

 Volatilization from Water:
    Henry LC:  3.85E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.036E+004  hours   (848.3 days)
    Half-Life from Model Lake : 2.222E+005  hours   (9259 days)

 Removal In Wastewater Treatment:
    Total removal:               3.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.284           4.91         1000       
   Water     23.2            360          1000       
   Soil      76.3            720          1000       
   Sediment  0.19            3.24e+003    0          
     Persistence Time: 542 hr




                    

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