ChemSpider 2D Image | 2062222 | C20H22O3

2062222

  • Molecular FormulaC20H22O3
  • Average mass310.387 Da
  • Monoisotopic mass310.156891 Da
  • ChemSpider ID92711

More details:






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

1519-21-7 [RN]
2062222
216-180-0 [EINECS]
2-Phenylbutanoic anhydride [ACD/IUPAC Name]
2-Phenylbutansäureanhydrid [German] [ACD/IUPAC Name]
2-Phenylbutyric acid anhydride
Anhydride 2-phénylbutanoïque [French] [ACD/IUPAC Name]
Benzeneacetic acid, α-ethyl-, 1,1′-anhydride
MFCD00040493
2-PHENYL BUTYRIC ACID ANHYDRIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

78265_FLUKA [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 420.1±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.4±3.0 kJ/mol
Flash Point: 191.1±22.9 °C
Index of Refraction: 1.546
Molar Refractivity: 89.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.83
ACD/LogD (pH 5.5): 4.08
ACD/BCF (pH 5.5): 746.22
ACD/KOC (pH 5.5): 3962.78
ACD/LogD (pH 7.4): 4.08
ACD/BCF (pH 7.4): 746.22
ACD/KOC (pH 7.4): 3962.78
Polar Surface Area: 43 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 41.7±3.0 dyne/cm
Molar Volume: 284.1±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) =  4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-005  (Modified Grain method)
    Subcooled liquid VP: 6.11E-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):  1.128
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.47914 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.22E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.381E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -4.530  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.190
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9653
   Biowin2 (Non-Linear Model)     :   0.9662
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4076  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2726  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0490
   Biowin6 (MITI Non-Linear Model):   0.0216
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0483
 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):  0.00815 Pa (6.11E-005 mm Hg)
  Log Koa (Koawin est  ): 9.190
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000368 
       Octanol/air (Koa) model:  0.00038 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0131 
       Mackay model           :  0.0286 
       Octanol/air (Koa) model:  0.0295 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.3635 E-12 cm3/molecule-sec
      Half-Life =     0.800 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.605 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0209 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.451E+004
      Log Koc:  4.162 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.882E+002  L/mol-sec
  Kb Half-Life at pH 8:      11.690  minutes
  Kb Half-Life at pH 7:       1.948  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.885 (BCF = 767)
       log Kow used: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  7.22E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1430  hours   (59.6 days)
    Half-Life from Model Lake : 1.575E+004  hours   (656.4 days)

 Removal In Wastewater Treatment:
    Total removal:              64.11  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.52  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       0.506           19.2         1000       
   Water     13.7            900          1000       
   Soil      70.9            1.8e+003     1000       
   Sediment  14.8            8.1e+003     0          
     Persistence Time: 1.31e+003 hr




                    

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