ChemSpider 2D Image | 2-Isopropylbenzoate | C10H11O2

2-Isopropylbenzoate

  • Molecular FormulaC10H11O2
  • Average mass163.194 Da
  • Monoisotopic mass163.076447 Da
  • ChemSpider ID5367402
  • Charge - Charge


More details:






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

2-Isopropylbenzoat [German] [ACD/IUPAC Name]
2-Isopropylbenzoate [ACD/IUPAC Name]
2-Isopropylbenzoate [French] [ACD/IUPAC Name]
Benzoic acid, 2-(1-methylethyl)-, ion(1-) [ACD/Index Name]

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

ZINC02038290 [DBID]

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

Density:
Boiling Point: 269.9±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.7±3.0 kJ/mol
Flash Point: 127.3±16.2 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.23
ACD/LogD (pH 5.5): 1.32
ACD/BCF (pH 5.5): 2.12
ACD/KOC (pH 5.5): 17.87
ACD/LogD (pH 7.4): 0.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.10
Polar Surface Area: 40 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  288.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  74.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00152  (Modified Grain method)
    MP  (exp database):  64 deg C
    BP  (exp database):  160-161 @ 25 mm Hg deg C
    VP  (exp database):  3.47E-04 mm Hg at 25 deg C
    Subcooled liquid VP: 0.000843 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  183.8
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  383.04 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-007  atm-m3/mole
   Group Method:   1.04E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.787E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -5.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.054
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9009
   Biowin2 (Non-Linear Model)     :   0.9753
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8493  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5500  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6245
   Biowin6 (MITI Non-Linear Model):   0.7334
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4794
 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):  0.112 Pa (0.000843 mm Hg)
  Log Koa (Koawin est  ): 8.054
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.67E-005 
       Octanol/air (Koa) model:  2.78E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000963 
       Mackay model           :  0.00213 
       Octanol/air (Koa) model:  0.00222 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.5074 E-12 cm3/molecule-sec
      Half-Life =     2.373 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.476 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00155 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  73.06
      Log Koc:  1.864 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       7215  hours   (300.6 days)
    Half-Life from Model Lake : 7.882E+004  hours   (3284 days)

 Removal In Wastewater Treatment:
    Total removal:               5.61  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.12            57           1000       
   Water     19.8            360          1000       
   Soil      78.8            720          1000       
   Sediment  0.325           3.24e+003    0          
     Persistence Time: 631 hr




                    

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