ChemSpider 2D Image | Benzyl 4-aminobenzoate | C14H13NO2

Benzyl 4-aminobenzoate

  • Molecular FormulaC14H13NO2
  • Average mass227.258 Da
  • Monoisotopic mass227.094635 Da
  • ChemSpider ID88943

More details:

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

19008-43-6 [RN]
242-741-4 [EINECS]
4-Aminobenzoate de benzyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-amino-, phenylmethyl ester [ACD/Index Name]
Benzyl 4-aminobenzoate [ACD/IUPAC Name]
benzyl p-aminobenzoate
Benzyl-4-aminobenzoat [German] [ACD/IUPAC Name]
19433-86-4 [RN]
4-Aminobenzoate de benzyle [ACD/IUPAC Name]
4-Aminobenzoic acid benzyl ester
More...

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

QY5LYM6X12 [DBID]
e2 [DBID]
NSC30685 [DBID]
UNII:QY5LYM6X12 [DBID]
UNII-QY5LYM6X12 [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: 411.8±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.4±3.0 kJ/mol
Flash Point: 242.1±19.3 °C
Index of Refraction: 1.619
Molar Refractivity: 66.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.19
ACD/LogD (pH 5.5): 2.84
ACD/BCF (pH 5.5): 84.02
ACD/KOC (pH 5.5): 829.85
ACD/LogD (pH 7.4): 2.84
ACD/BCF (pH 7.4): 84.08
ACD/KOC (pH 7.4): 830.41
Polar Surface Area: 52 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 51.6±3.0 dyne/cm
Molar Volume: 190.3±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) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.47E-006  (Modified Grain method)
    Subcooled liquid VP: 6.62E-005 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):  83.91
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.522 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 :   9.90E-010  atm-m3/mole
   Group Method:   9.52E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.662E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -7.393  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.403
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7079
   Biowin2 (Non-Linear Model)     :   0.9771
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7242  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6453  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2403
   Biowin6 (MITI Non-Linear Model):   0.1349
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0821
 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):  0.00883 Pa (6.62E-005 mm Hg)
  Log Koa (Koawin est  ): 10.403
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00034 
       Octanol/air (Koa) model:  0.00621 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0121 
       Mackay model           :  0.0265 
       Octanol/air (Koa) model:  0.332 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.1379 E-12 cm3/molecule-sec
      Half-Life =     0.260 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.120 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0193 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  844
      Log Koc:  2.926 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.033E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.734  years  
  Kb Half-Life at pH 7:      27.340  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.621 (BCF = 41.78)
       log Kow used: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  9.52E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.271E+006  hours   (3.863E+005 days)
    Half-Life from Model Lake : 1.011E+008  hours   (4.214E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               5.78  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.65  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       0.000737        6.24         1000       
   Water     12.8            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  0.299           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

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