ChemSpider 2D Image | 2020 | C10H11NO2

2020

  • Molecular FormulaC10H11NO2
  • Average mass177.200 Da
  • Monoisotopic mass177.078979 Da
  • ChemSpider ID22541

More details:






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

2020
231-331-0 [EINECS]
2-Aminobenzoate d'allyle [French] [ACD/IUPAC Name]
7493-63-2 [RN]
Allyl 2-aminobenzoate [ACD/IUPAC Name]
ALLYL ANTHRANILATE
Allyl-2-aminobenzoat [German] [ACD/IUPAC Name]
Benzoic acid, 2-amino-, 2-propen-1-yl ester [ACD/Index Name]
MFCD00036504
2-aminobenzoic acid allyl ester
More...

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

81T0041N82 [DBID]
AI3-36005 [DBID]
CCRIS 6207 [DBID]
FEMA No. 2020 [DBID]
NCGC00091858-01 [DBID]
NSC 147476 [DBID]
NSC147476 [DBID]
UNII:81T0041N82 [DBID]
UNII-81T0041N82 [DBID]
W202002_ALDRICH [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 300.7±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.1±3.0 kJ/mol
Flash Point: 156.1±18.5 °C
Index of Refraction: 1.563
Molar Refractivity: 51.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.87
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 53.65
ACD/KOC (pH 5.5): 601.97
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 53.67
ACD/KOC (pH 7.4): 602.25
Polar Surface Area: 52 Å2
Polarizability: 20.3±0.5 10-24cm3
Surface Tension: 44.1±3.0 dyne/cm
Molar Volume: 157.7±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  294.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00089  (Modified Grain method)
    Subcooled liquid VP: 0.00265 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):  125.3
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  583.91 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-008  atm-m3/mole
   Group Method:   1.02E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.656E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -6.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.292
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6036
   Biowin2 (Non-Linear Model)     :   0.9349
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8128  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7127  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4719
   Biowin6 (MITI Non-Linear Model):   0.4074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1538
 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):  0.353 Pa (0.00265 mm Hg)
  Log Koa (Koawin est  ): 9.292
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.49E-006 
       Octanol/air (Koa) model:  0.000481 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000307 
       Mackay model           :  0.000679 
       Octanol/air (Koa) model:  0.037 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.5929 E-12 cm3/molecule-sec
      Half-Life =     0.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.051 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000493 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  72.87
      Log Koc:  1.863 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.083E-001  L/mol-sec
  Kb Half-Life at pH 8:      74.060  days   
  Kb Half-Life at pH 7:       2.028  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.695 (BCF = 49.56)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.641E+004  hours   (3184 days)
    Half-Life from Model Lake : 8.337E+005  hours   (3.474E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               6.74  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  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       0.117           3.48         1000       
   Water     19.6            360          1000       
   Soil      79.9            720          1000       
   Sediment  0.402           3.24e+003    0          
     Persistence Time: 630 hr




                    

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