ChemSpider 2D Image | 4-dimethylaminobenzoic anhydride | C18H20N2O3

4-dimethylaminobenzoic anhydride

  • Molecular FormulaC18H20N2O3
  • Average mass312.363 Da
  • Monoisotopic mass312.147400 Da
  • ChemSpider ID305698

More details:

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

4-(Dimethylamino)benzoesäureanhydrid [German] [ACD/IUPAC Name]
4-(Dimethylamino)benzoic anhydride [ACD/IUPAC Name]
4-dimethylaminobenzoic anhydride
7474-31-9 [RN]
Anhydride 4-(diméthylamino)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4- (dimethylamino)-, anhydride
Benzoic acid, 4-(dimethylamino)-, anhydride
4-(DIMETHYLAMINO)BENZOYL 4-(DIMETHYLAMINO)BENZOATE
4-(Dimethylamino)phenyl anhydride
4-dimethylaminobenzoicanhydride
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC401809 [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: 481.3±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.6±3.0 kJ/mol
Flash Point: 244.9±24.6 °C
Index of Refraction: 1.614
Molar Refractivity: 91.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.86
ACD/LogD (pH 5.5): 3.22
ACD/BCF (pH 5.5): 164.75
ACD/KOC (pH 5.5): 1344.02
ACD/LogD (pH 7.4): 3.22
ACD/BCF (pH 7.4): 164.76
ACD/KOC (pH 7.4): 1344.11
Polar Surface Area: 50 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 49.5±3.0 dyne/cm
Molar Volume: 262.7±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.71E-006  (Modified Grain method)
    Subcooled liquid VP: 2.93E-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):  11.11
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.1464 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.53E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.003E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -7.841  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.321
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1883
   Biowin2 (Non-Linear Model)     :   0.0028
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9993  (months      )
   Biowin4 (Primary Survey Model) :   2.8211  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3194
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3954
 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):  0.00391 Pa (2.93E-005 mm Hg)
  Log Koa (Koawin est  ): 11.321
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000768 
       Octanol/air (Koa) model:  0.0514 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.027 
       Mackay model           :  0.0579 
       Octanol/air (Koa) model:  0.804 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.0592 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.626 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0424 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  542.8
      Log Koc:  2.735 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.145E+002  L/mol-sec
  Kb Half-Life at pH 8:       1.682  hours  
  Kb Half-Life at pH 7:      16.821  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.979 (BCF = 95.17)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  3.53E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.931E+006  hours   (1.221E+005 days)
    Half-Life from Model Lake : 3.198E+007  hours   (1.332E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       0.00168         1.25         1000       
   Water     9.48            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.776           1.3e+004     0          
     Persistence Time: 2.73e+003 hr

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