ChemSpider 2D Image | Heptyl 4-aminobenzoate | C14H21NO2

Heptyl 4-aminobenzoate

  • Molecular FormulaC14H21NO2
  • Average mass235.322 Da
  • Monoisotopic mass235.157227 Da
  • ChemSpider ID24805

More details:

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

4-Aminobenzoate d'heptyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-amino-, heptyl ester [ACD/Index Name]
Heptyl 4-aminobenzoate [ACD/IUPAC Name]
HEPTYL P-AMINOBENZOATE
Heptyl-4-aminobenzoat [German] [ACD/IUPAC Name]
14309-40-1 [RN]
4-Aminobenzoic acid heptyl ester
4-Amino-benzoic acid heptyl ester
AC1L1BJI
AGN-PC-0JKIXP
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 377.1±15.0 °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: 216.0±17.9 °C
    Index of Refraction: 1.525
    Molar Refractivity: 70.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.60
    ACD/LogD (pH 5.5): 4.44
    ACD/BCF (pH 5.5): 1392.40
    ACD/KOC (pH 5.5): 6191.63
    ACD/LogD (pH 7.4): 4.44
    ACD/BCF (pH 7.4): 1393.52
    ACD/KOC (pH 7.4): 6196.60
    Polar Surface Area: 52 Å2
    Polarizability: 27.8±0.5 10-24cm3
    Surface Tension: 40.5±3.0 dyne/cm
    Molar Volume: 228.6±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) =  4.25
    Log Kow (Exper. database match) =  4.50
       Exper. Ref:  Liang,WQ & Lin,W (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000147 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):  4.088
       log Kow used: 4.50 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5.91 mg/L (25 deg C)
        Exper. Ref:  EPA

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3292 mg/L
    Wat Sol (Exper. database match) =  5.91
       Exper. Ref:  EPA

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.71E-008  atm-m3/mole
   Group Method:   5.60E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.788E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (exp database)
  Log Kaw used:  -5.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.062
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6844
   Biowin2 (Non-Linear Model)     :   0.9755
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9827  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8979  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5279
   Biowin6 (MITI Non-Linear Model):   0.5072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1070
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0196 Pa (0.000147 mm Hg)
  Log Koa (Koawin est  ): 10.062
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000153 
       Octanol/air (Koa) model:  0.00283 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0055 
       Mackay model           :  0.0121 
       Octanol/air (Koa) model:  0.185 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.6049 E-12 cm3/molecule-sec
      Half-Life =     0.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.944 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0088 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  826
      Log Koc:  2.917 

 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 = 2.765 (BCF = 582.1)
       log Kow used: 4.50 (expkow database)

 Volatilization from Water:
    Henry LC:  5.6E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.604E+004  hours   (668.3 days)
    Half-Life from Model Lake : 1.751E+005  hours   (7296 days)

 Removal In Wastewater Treatment:
    Total removal:              56.03  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    55.51  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       0.327           5.89         1000       
   Water     19.4            360          1000       
   Soil      72.9            720          1000       
   Sediment  7.41            3.24e+003    0          
     Persistence Time: 587 hr

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