ChemSpider 2D Image | Octyl 4-aminobenzoate | C15H23NO2

Octyl 4-aminobenzoate

  • Molecular FormulaC15H23NO2
  • Average mass249.349 Da
  • Monoisotopic mass249.172882 Da
  • ChemSpider ID24806

More details:






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

14309-41-2 [RN]
4-Aminobenzoate d'octyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-amino-, octyl ester [ACD/Index Name]
Octyl 4-aminobenzoate [ACD/IUPAC Name]
Octyl P-Aminobenzoate
Octyl-4-aminobenzoat [German] [ACD/IUPAC Name]
4-Aminobenzoic acid octyl ester
4-Amino-benzoic acid octyl ester
IXU7L9I5XU
OCTYL 4-AMINOBENZOATE|OCTYL 4-AMINOBENZOATE

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

A1143/0053431 [DBID]
AK-918/40197713 [DBID]
MLS000550521 [DBID]
NSC 522884 [DBID]
NSC522884 [DBID]
SMR000114698 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 390.6±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.0±3.0 kJ/mol
Flash Point: 226.3±17.9 °C
Index of Refraction: 1.521
Molar Refractivity: 74.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.13
ACD/LogD (pH 5.5): 4.81
ACD/BCF (pH 5.5): 2651.31
ACD/KOC (pH 5.5): 9817.72
ACD/LogD (pH 7.4): 4.81
ACD/BCF (pH 7.4): 2653.39
ACD/KOC (pH 7.4): 9825.41
Polar Surface Area: 52 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 40.0±3.0 dyne/cm
Molar Volume: 245.2±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) =  4.74
    Log Kow (Exper. database match) =  5.02
       Exper. Ref:  Liang,WQ & Lin,W (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-005  (Modified Grain method)
    Subcooled liquid VP: 7.77E-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):  1.231
       log Kow used: 5.02 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.993 mg/L (25 deg C)
        Exper. Ref:  EPA

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6398 mg/L
    Wat Sol (Exper. database match) =  0.99
       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 :   8.91E-008  atm-m3/mole
   Group Method:   7.92E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.719E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.02  (exp database)
  Log Kaw used:  -5.439  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.459
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6777
   Biowin2 (Non-Linear Model)     :   0.9702
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9517  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8776  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5355
   Biowin6 (MITI Non-Linear Model):   0.5133
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1330
 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):  0.0104 Pa (7.77E-005 mm Hg)
  Log Koa (Koawin est  ): 10.459
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00029 
       Octanol/air (Koa) model:  0.00706 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0104 
       Mackay model           :  0.0226 
       Octanol/air (Koa) model:  0.361 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.0179 E-12 cm3/molecule-sec
      Half-Life =     0.238 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.851 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0165 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1523
      Log Koc:  3.183 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.068E-004  L/mol-sec
  Kb Half-Life at pH 8:      24.221  years  
  Kb Half-Life at pH 7:     242.210  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.165 (BCF = 146.4)
       log Kow used: 5.02 (expkow database)

 Volatilization from Water:
    Henry LC:  7.92E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.168E+004  hours   (486.5 days)
    Half-Life from Model Lake : 1.275E+005  hours   (5312 days)

 Removal In Wastewater Treatment:
    Total removal:              78.33  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.64  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       0.315           5.7          1000       
   Water     16.5            360          1000       
   Soil      63.4            720          1000       
   Sediment  19.7            3.24e+003    0          
     Persistence Time: 643 hr




                    

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