ChemSpider 2D Image | o-Acetoacetanisidide | C11H13NO3

o-Acetoacetanisidide

  • Molecular FormulaC11H13NO3
  • Average mass207.226 Da
  • Monoisotopic mass207.089539 Da
  • ChemSpider ID6811

More details:






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

1V1VMR BO1 [WLN]
202-131-0 [EINECS]
2'-Methoxyacetoacetanilide
92-15-9 [RN]
Acetoacetic acid o-anisidide
Acetoacet-o-anisidide
Acetoacetyl-o-anisidide
Butanamide, N-(2-methoxyphenyl)-3-oxo- [ACD/Index Name]
N-(2-Methoxyphenyl)-3-oxobutanamid [German] [ACD/IUPAC Name]
More...

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

6VBR220ROM [DBID]
A8759_ALDRICH [DBID]
AI3-04822 [DBID]
BRN 1459707 [DBID]
MFCD00008781 [DBID]
NSC 7563 [DBID]
NSC7563 [DBID]
UNII:6VBR220ROM [DBID]
ZINC00296041 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 372.9±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.0±3.0 kJ/mol
Flash Point: 179.3±22.3 °C
Index of Refraction: 1.553
Molar Refractivity: 56.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.75
ACD/LogD (pH 5.5): 0.95
ACD/BCF (pH 5.5): 3.08
ACD/KOC (pH 5.5): 77.88
ACD/LogD (pH 7.4): 0.94
ACD/BCF (pH 7.4): 3.06
ACD/KOC (pH 7.4): 77.44
Polar Surface Area: 55 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 43.0±3.0 dyne/cm
Molar Volume: 176.7±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) =  0.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.66E-006  (Modified Grain method)
    MP  (exp database):  85-87 deg C
    Subcooled liquid VP: 3.26E-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):  1.43e+004
       log Kow used: 0.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17769 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.46E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.651E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.53  (KowWin est)
  Log Kaw used:  -10.998  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.528
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9978
   Biowin2 (Non-Linear Model)     :   0.9896
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6064  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8091  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6183
   Biowin6 (MITI Non-Linear Model):   0.6304
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4605
 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):  0.00435 Pa (3.26E-005 mm Hg)
  Log Koa (Koawin est  ): 11.528
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00069 
       Octanol/air (Koa) model:  0.0828 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0243 
       Mackay model           :  0.0523 
       Octanol/air (Koa) model:  0.869 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.7061 E-12 cm3/molecule-sec
      Half-Life =     0.842 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.102 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0383 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 0.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.46E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.426E+009  hours   (1.428E+008 days)
    Half-Life from Model Lake : 3.738E+010  hours   (1.557E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       3.37e-006       20.2         1000       
   Water     44.2            900          1000       
   Soil      55.7            1.8e+003     1000       
   Sediment  0.0878          8.1e+003     0          
     Persistence Time: 1e+003 hr




                    

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