ChemSpider 2D Image | 4-(2-Aminoethyl)-1,2-phenylene dibenzoate | C22H19NO4

4-(2-Aminoethyl)-1,2-phenylene dibenzoate

  • Molecular FormulaC22H19NO4
  • Average mass361.391 Da
  • Monoisotopic mass361.131409 Da
  • ChemSpider ID145738

More details:

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

1,2-Benzenediol, 4-(2-aminoethyl)-, dibenzoate (ester) [ACD/Index Name]
4-(2-Aminoethyl)-1,2-phenylen-dibenzoat [German] [ACD/IUPAC Name]
4-(2-Aminoethyl)-1,2-phenylene dibenzoate [ACD/IUPAC Name]
Dibenzoate de 4-(2-aminoéthyl)-1,2-phénylène [French] [ACD/IUPAC Name]
3,4-Dibenzoyl dopamine
48216-85-9 [RN]
Dopamine 3,4-benzoyl ester

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

Density: 1.2±0.1 g/cm3
Boiling Point: 570.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.6±3.0 kJ/mol
Flash Point: 240.1±26.4 °C
Index of Refraction: 1.618
Molar Refractivity: 102.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.85
ACD/LogD (pH 5.5): 0.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.18
ACD/LogD (pH 7.4): 1.60
ACD/BCF (pH 7.4): 3.02
ACD/KOC (pH 7.4): 19.36
Polar Surface Area: 79 Å2
Polarizability: 40.7±0.5 10-24cm3
Surface Tension: 52.4±3.0 dyne/cm
Molar Volume: 292.8±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.98E-009  (Modified Grain method)
    Subcooled liquid VP: 1.8E-007 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):  16.26
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.813 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.61E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.456E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -9.725  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.845
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3885
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6746  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7688  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4583
   Biowin6 (MITI Non-Linear Model):   0.1926
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4571
 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):  2.4E-005 Pa (1.8E-007 mm Hg)
  Log Koa (Koawin est  ): 13.845
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.125 
       Octanol/air (Koa) model:  17.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.819 
       Mackay model           :  0.909 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.0581 E-12 cm3/molecule-sec
      Half-Life =     0.267 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.204 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.864 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.649E+004
      Log Koc:  4.884 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.892E-001  L/mol-sec
  Kb Half-Life at pH 8:      11.640  days   
  Kb Half-Life at pH 7:     116.395  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.474 (BCF = 297.6)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  4.61E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.414E+008  hours   (1.006E+007 days)
    Half-Life from Model Lake : 2.634E+009  hours   (1.097E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       0.000228        6.41         1000       
   Water     10.8            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  3.36            8.1e+003     0          
     Persistence Time: 1.9e+003 hr


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