ChemSpider 2D Image | Isopropyl 4-aminobenzoate | C10H13NO2

Isopropyl 4-aminobenzoate

  • Molecular FormulaC10H13NO2
  • Average mass179.216 Da
  • Monoisotopic mass179.094635 Da
  • ChemSpider ID78903

More details:






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

4-Aminobenzoate d'isopropyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-amino-, 1-methylethyl ester [ACD/Index Name]
Isopropyl 4-aminobenzoate [ACD/IUPAC Name]
Isopropyl-4-aminobenzoat [German] [ACD/IUPAC Name]
[18144-43-9]
>98%
17968-82-0 [RN]
18144-43-9 [RN]
'18144-43-9
4-Aminobenzoic acid isopropyl ester
More...

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

MFCD00017108 [DBID]
AK-968/13213183 [DBID]
BAS 00219510 [DBID]
CCRIS 4693 [DBID]
ZINC00117584 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 315.7±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.7±3.0 kJ/mol
Flash Point: 168.2±17.9 °C
Index of Refraction: 1.544
Molar Refractivity: 51.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.29
ACD/LogD (pH 5.5): 2.20
ACD/BCF (pH 5.5): 27.55
ACD/KOC (pH 5.5): 373.48
ACD/LogD (pH 7.4): 2.20
ACD/BCF (pH 7.4): 27.58
ACD/KOC (pH 7.4): 373.98
Polar Surface Area: 52 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 42.0±3.0 dyne/cm
Molar Volume: 163.0±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) =  2.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  286.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00167  (Modified Grain method)
    Subcooled liquid VP: 0.00406 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):  712.7
       log Kow used: 2.22 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  440 mg/L ( deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  956.53 mg/L
    Wat Sol (Exper. database match) =  440.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-008  atm-m3/mole
   Group Method:   2.34E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.526E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.22  (KowWin est)
  Log Kaw used:  -6.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.274
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6027
   Biowin2 (Non-Linear Model)     :   0.9332
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8084  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7097  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3480
   Biowin6 (MITI Non-Linear Model):   0.2672
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0234
 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):  0.541 Pa (0.00406 mm Hg)
  Log Koa (Koawin est  ): 8.274
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.54E-006 
       Octanol/air (Koa) model:  4.61E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0002 
       Mackay model           :  0.000443 
       Octanol/air (Koa) model:  0.00368 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.5681 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.264 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000322 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  59.83
      Log Koc:  1.777 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.803E-003  L/mol-sec
  Kb Half-Life at pH 8:      12.181  years  
  Kb Half-Life at pH 7:     121.813  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.006 (BCF = 10.13)
       log Kow used: 2.22 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  3.35E+004  hours   (1396 days)
    Half-Life from Model Lake : 3.655E+005  hours   (1.523E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.51  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.41  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       0.167           2.53         1000       
   Water     26              360          1000       
   Soil      73.7            720          1000       
   Sediment  0.12            3.24e+003    0          
     Persistence Time: 514 hr




                    

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