ChemSpider 2D Image | ITC | C12H17NO2

ITC

  • Molecular FormulaC12H17NO2
  • Average mass207.269 Da
  • Monoisotopic mass207.125931 Da
  • ChemSpider ID16563

More details:






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

220-113-0 [EINECS]
2631-37-0 [RN]
3-Isopropyl-5-methylphenyl methylcarbamate [ACD/IUPAC Name]
3-Isopropyl-5-methylphenyl-methylcarbamat [German] [ACD/IUPAC Name]
3-methyl-5-(propan-2-yl)phenyl methylcarbamate
ITC
Méthylcarbamate de 3-isopropyl-5-méthylphényle [French] [ACD/IUPAC Name]
Phenol, 3-methyl-5-(1-methylethyl)-, methylcarbamate [ACD/Index Name]
(3-isopropyl-5-methyl-phenyl) N-methylcarbamate
3-I-PR-5-MEPHENYL-N-ME CARBAMATE
More...

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

Sn 316 [DBID]
T 32 [DBID]
45634_RIEDEL [DBID]
AI3-27300 [DBID]
BRN 2111695 [DBID]
Caswell No. 271C [DBID]
ENT 27,300-a [DBID]
ENT 27300 [DBID]
ENT 27300-A [DBID]
EP 316 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1620 (estimated with error: 89) NIST Spectra mainlib_91106, replib_53860, replib_60247, replib_290064
    • Retention Index (Normal Alkane):

      1674.9 (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: 2631370; 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
      1685.5 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80C(1min) => 10C/min =>160C (5min) => 3C/min =>240C =>25C/min =>280C(10min); CAS no: 2631370; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Chu, X.-G.; Hu, X.-Z.; Yao, H.-Y., Determination of 266 pesticide residues in apple juice by matrix solid-phase dispersion and gas chromatography-mass selective detection, J. Chromatogr. A, 1063, 2005, 201-210.) NIST Spectra nist ri
      1672.1 (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: 2631370; 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
    • Retention Index (Linear):

      1689 (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: 2631370; 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
      1695 (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: 2631370; 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: 1.0±0.1 g/cm3
Boiling Point: 282.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.1±3.0 kJ/mol
Flash Point: 124.3±27.3 °C
Index of Refraction: 1.507
Molar Refractivity: 60.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.96
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 119.71
ACD/KOC (pH 5.5): 1069.39
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 119.71
ACD/KOC (pH 7.4): 1069.38
Polar Surface Area: 38 Å2
Polarizability: 23.9±0.5 10-24cm3
Surface Tension: 34.3±3.0 dyne/cm
Molar Volume: 202.2±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) =  3.18
    Log Kow (Exper. database match) =  3.10
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  289.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000877  (Modified Grain method)
    MP  (exp database):  87 deg C
    VP  (exp database):  3.00E-05 mm Hg at 25 deg C
    Subcooled liquid VP: 0.000123 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  90.4
       log Kow used: 3.10 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  92 mg/L (25 deg C)
        Exper. Ref:  MARTIN,H & WORTHING,CR (1977)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  151.19 mg/L
    Wat Sol (Exper. database match) =  92.00
       Exper. Ref:  MARTIN,H & WORTHING,CR (1977)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.89E-008  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 8.89E-08  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.646E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (exp database)
  Log Kaw used:  -5.440  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  8.540
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8377
   Biowin2 (Non-Linear Model)     :   0.9028
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5447  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6053  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1096
   Biowin6 (MITI Non-Linear Model):   0.1140
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1421
 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):  0.0164 Pa (0.000123 mm Hg)
  Log Koa (Koawin est  ): 8.540
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000183 
       Octanol/air (Koa) model:  8.51E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00656 
       Mackay model           :  0.0144 
       Octanol/air (Koa) model:  0.00676 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.5855 E-12 cm3/molecule-sec
      Half-Life =     0.576 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.906 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0105 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  170.6
      Log Koc:  2.232 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.018E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.975  days   
  Kb Half-Life at pH 7:      39.754  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.687 (BCF = 48.64)
       log Kow used: 3.10 (expkow database)

 Volatilization from Water:
    Henry LC:  8.89E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       9483  hours   (395.1 days)
    Half-Life from Model Lake : 1.036E+005  hours   (4316 days)

 Removal In Wastewater Treatment:
    Total removal:               6.64  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.50  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       0.293           13.8         1000       
   Water     16.2            900          1000       
   Soil      83.1            1.8e+003     1000       
   Sediment  0.462           8.1e+003     0          
     Persistence Time: 1.28e+003 hr




                    

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