ChemSpider 2D Image | Risocaine | C10H13NO2

Risocaine

  • Molecular FormulaC10H13NO2
  • Average mass179.216 Da
  • Monoisotopic mass179.094635 Da
  • ChemSpider ID6906

More details:






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

202-306-1 [EINECS]
4-Aminobenzoate de propyle [French] [ACD/IUPAC Name]
4-Aminobenzoic acid propyl ester
5CQ88I59ZI
94-12-2 [RN]
Benzoic acid, 4-amino-, propyl ester [ACD/Index Name]
n-propyl 4-aminobenzoate
n-Propyl p-aminobenzoate
Propyl 4-aminobenzoate [ACD/IUPAC Name]
Propyl-4-aminobenzoat [German] [ACD/IUPAC Name]
More...

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

3106 [DBID]
AI3-02759 [DBID]
AIDS124346 [DBID]
AIDS-124346 [DBID]
AK-918/41018790 [DBID]
BRN 1211203 [DBID]
HSDB 2198 [DBID]
NSC 23516 [DBID]
NSC23516 [DBID]
NSC-23516 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar L09066
      Irritant SynQuest 4858-1-X1, 65387
      Irritant/Air Sensitive/Light Sensitive/Store under Argon SynQuest 4858-1-X1
  • Gas Chromatography
    • Retention Index (Kovats):

      1571 (estimated with error: 89) NIST Spectra mainlib_374534, replib_228499, replib_246064
    • Retention Index (Normal Alkane):

      1659 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 180 C; CAS no: 94122; Active phase: JXR; Data type: Normal alkane RI; Authors: von Buchi, J.; Lorini, V.; Perlia, X., Gaschromatographische Untersuchung einiger homologer Reihen von Lokalanaesthetica, Pharm. Acta Helv., 47(65), 1972, 377-393.) NIST Spectra nist ri
      1670 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 200 C; CAS no: 94122; Active phase: JXR; Data type: Normal alkane RI; Authors: von Buchi, J.; Lorini, V.; Perlia, X., Gaschromatographische Untersuchung einiger homologer Reihen von Lokalanaesthetica, Pharm. Acta Helv., 47(65), 1972, 377-393.) NIST Spectra nist ri
    • Retention Index (Linear):

      1731 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 60 C; End T: 270 C; CAS no: 94122; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Todua, N.G., Retention Data. NIST Mass Spectrometry Data Center., 2011.) 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: 323.3±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.5±3.0 kJ/mol
Flash Point: 174.3±17.9 °C
Index of Refraction: 1.546
Molar Refractivity: 51.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.48
ACD/LogD (pH 5.5): 2.27
ACD/BCF (pH 5.5): 30.98
ACD/KOC (pH 5.5): 406.25
ACD/LogD (pH 7.4): 2.27
ACD/BCF (pH 7.4): 31.00
ACD/KOC (pH 7.4): 406.57
Polar Surface Area: 52 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 43.5±3.0 dyne/cm
Molar Volume: 162.6±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) =  2.29
    Log Kow (Exper. database match) =  2.43
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  295.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00084  (Modified Grain method)
    MP  (exp database):  75 deg C
    Subcooled liquid VP: 0.0025 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):  467.1
       log Kow used: 2.43 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  842 mg/L (37 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  570.76 mg/L
    Wat Sol (Exper. database match) =  842.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-008  atm-m3/mole
   Group Method:   1.41E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.241E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (exp database)
  Log Kaw used:  -6.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.484
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6027
   Biowin2 (Non-Linear Model)     :   0.9332
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8084  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7097  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4971
   Biowin6 (MITI Non-Linear Model):   0.4826
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3208
 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):  0.333 Pa (0.0025 mm Hg)
  Log Koa (Koawin est  ): 8.484
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9E-006 
       Octanol/air (Koa) model:  7.48E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000325 
       Mackay model           :  0.000719 
       Octanol/air (Koa) model:  0.00595 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.9527 E-12 cm3/molecule-sec
      Half-Life =     0.282 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.382 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000522 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  71.38
      Log Koc:  1.854 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.036E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.789  years  
  Kb Half-Life at pH 7:     107.893  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.171 (BCF = 14.83)
       log Kow used: 2.43 (expkow database)

 Volatilization from Water:
    Henry LC:  1.41E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.559E+004  hours   (2316 days)
    Half-Life from Model Lake : 6.066E+005  hours   (2.527E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       0.184           6.76         1000       
   Water     21.5            360          1000       
   Soil      78.2            720          1000       
   Sediment  0.134           3.24e+003    0          
     Persistence Time: 630 hr




                    

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