ChemSpider 2D Image | Ethyl 2-(carbamoyloxy)benzoate | C10H11NO4

Ethyl 2-(carbamoyloxy)benzoate

  • Molecular FormulaC10H11NO4
  • Average mass209.199 Da
  • Monoisotopic mass209.068802 Da
  • ChemSpider ID128723

More details:

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

2-(Carbamoyloxy)benzoate d'éthyle [French] [ACD/IUPAC Name]
88599-32-0 [RN]
Benzoic acid, 2-[(aminocarbonyl)oxy]-, ethyl ester [ACD/Index Name]
Ethyl 2-(carbamoyloxy)benzoate [ACD/IUPAC Name]
Ethyl-2-(carbamoyloxy)benzoat [German] [ACD/IUPAC Name]
2-((AMINOCARBONYL)OXY)-BENZOIC ACID ETHYL ESTER
BENZOIC ACID 2-((AMINOCARBONYL)OXY)-,ETHYL ESTER
Benzoic acid, 2-((aminocarbonyl)oxy)-, ethyl ester
Ethyl 2-((aminocarbonyl)oxy)benzoate
ethyl 2-carbamoyloxybenzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 5020214 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 377.4±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.5±3.0 kJ/mol
Flash Point: 200.4±22.0 °C
Index of Refraction: 1.540
Molar Refractivity: 52.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.40
ACD/LogD (pH 5.5): 1.56
ACD/BCF (pH 5.5): 8.99
ACD/KOC (pH 5.5): 167.58
ACD/LogD (pH 7.4): 1.56
ACD/BCF (pH 7.4): 8.99
ACD/KOC (pH 7.4): 167.58
Polar Surface Area: 79 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 47.5±3.0 dyne/cm
Molar Volume: 168.6±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) =  0.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  292.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  14.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00295  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8559
       log Kow used: 0.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7472 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.487E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.77  (KowWin est)
  Log Kaw used:  -8.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.062
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9017
   Biowin2 (Non-Linear Model)     :   0.9941
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8304  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9685  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4727
   Biowin6 (MITI Non-Linear Model):   0.5697
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5726
 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):  0.393 Pa (0.00295 mm Hg)
  Log Koa (Koawin est  ): 9.062
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.63E-006 
       Octanol/air (Koa) model:  0.000283 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000275 
       Mackay model           :  0.00061 
       Octanol/air (Koa) model:  0.0221 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.0117 E-12 cm3/molecule-sec
      Half-Life =     2.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.610 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000443 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.96
      Log Koc:  1.113 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.273E+001  L/mol-sec
  Kb Half-Life at pH 8:       3.069  hours  
  Kb Half-Life at pH 7:       1.279  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.775E+006  hours   (2.823E+005 days)
    Half-Life from Model Lake : 7.391E+007  hours   (3.079E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.00285         51.2         1000       
   Water     36.2            360          1000       
   Soil      63.7            720          1000       
   Sediment  0.0699          3.24e+003    0          
     Persistence Time: 598 hr

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