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ChemSpider 2D Image | p-anisic anhydride | C16H14O5

p-anisic anhydride

  • Molecular FormulaC16H14O5
  • Average mass286.279 Da
  • Monoisotopic mass286.084137 Da
  • ChemSpider ID63122

More details:

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

4-Methoxybenzoesäureanhydrid [German] [ACD/IUPAC Name]
4-Methoxybenzoic anhydride [ACD/IUPAC Name]
794-94-5 [RN]
Anhydride 4-méthoxybenzoïque [French] [ACD/IUPAC Name]
p-anisic anhydride
(4-methoxybenzoyl) 4-methoxybenzoate
[794-94-5] [RN]
212-345-6 [EINECS]
4-10-00-00394 [Beilstein]
4-Anisic anhydride
More...

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

493848_ALDRICH [DBID]
BRN 0545712 [DBID]
MFCD00017175 [DBID]
NSC 101011 [DBID]
NSC101011 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 453.5±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.3±3.0 kJ/mol
Flash Point: 202.3±24.6 °C
Index of Refraction: 1.564
Molar Refractivity: 76.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.35
ACD/LogD (pH 5.5): 2.85
ACD/BCF (pH 5.5): 86.86
ACD/KOC (pH 5.5): 850.00
ACD/LogD (pH 7.4): 2.85
ACD/BCF (pH 7.4): 86.86
ACD/KOC (pH 7.4): 850.00
Polar Surface Area: 62 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 44.5±3.0 dyne/cm
Molar Volume: 234.7±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) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18E-005  (Modified Grain method)
    MP  (exp database):  92-97 deg C
    Subcooled liquid VP: 9.65E-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):  109.2
       log Kow used: 2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  103.24 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.89E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.520E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -6.699  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.189
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8751
   Biowin2 (Non-Linear Model)     :   0.9689
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4503  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5889  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3175
   Biowin6 (MITI Non-Linear Model):   0.1097
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2695
 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):  0.0129 Pa (9.65E-005 mm Hg)
  Log Koa (Koawin est  ): 9.189
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000233 
       Octanol/air (Koa) model:  0.000379 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00835 
       Mackay model           :  0.0183 
       Octanol/air (Koa) model:  0.0295 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.8650 E-12 cm3/molecule-sec
      Half-Life =     0.262 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.141 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0133 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  211.8
      Log Koc:  2.326 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.647E+003  L/mol-sec
  Kb Half-Life at pH 8:       1.738  minutes
  Kb Half-Life at pH 7:      17.379  minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.221 (BCF = 16.63)
       log Kow used: 2.49 (estimated)

 Volatilization from Water:
    Henry LC:  4.89E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.026E+005  hours   (8441 days)
    Half-Life from Model Lake :  2.21E+006  hours   (9.209E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.07  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.97  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       0.0357          6.28         1000       
   Water     17              900          1000       
   Soil      82.8            1.8e+003     1000       
   Sediment  0.137           8.1e+003     0          
     Persistence Time: 1.51e+003 hr

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