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Search term: 4433-79-8 (Found by approved synonym)
ChemSpider 2D Image | J086QHJ1OC | C12H14ClNO4

J086QHJ1OC

  • Molecular FormulaC12H14ClNO4
  • Average mass271.697 Da
  • Monoisotopic mass271.061127 Da
  • ChemSpider ID70546

More details:

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

224-638-6 [EINECS]
4433-79-8 [RN]
4'-Chloro-2',5'-dimethoxyacetoacetanilide
Butanamide, N-(4-chloro-2,5-dimethoxyphenyl)-3-oxo- [ACD/Index Name]
J086QHJ1OC
MFCD00026256 [MDL number]
N-(4-Chlor-2,5-dimethoxyphenyl)-3-oxobutanamid [German] [ACD/IUPAC Name]
N-(4-Chloro-2,5-dimethoxyphenyl)-3-oxobutanamide [ACD/IUPAC Name]
N-(4-Chloro-2,5-diméthoxyphényl)-3-oxobutanamide [French] [ACD/IUPAC Name]
[4433-79-8] [RN]
More...

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

C.I. 37613 [DBID]
CBDivE_007661 [DBID]
NSC 50638 [DBID]
NSC50638 [DBID]
ZERO/005452 [DBID]
ZINC01682065 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 432.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.8±3.0 kJ/mol
Flash Point: 215.5±28.7 °C
Index of Refraction: 1.553
Molar Refractivity: 68.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.11
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 18.78
ACD/KOC (pH 5.5): 284.03
ACD/LogD (pH 7.4): 1.97
ACD/BCF (pH 7.4): 18.47
ACD/KOC (pH 7.4): 279.26
Polar Surface Area: 65 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 43.1±3.0 dyne/cm
Molar Volume: 212.6±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) =  1.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.69E-008  (Modified Grain method)
    Subcooled liquid VP: 3.06E-006 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):  1528
       log Kow used: 1.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2228.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.033E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.25  (KowWin est)
  Log Kaw used:  -12.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.605
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9166
   Biowin2 (Non-Linear Model)     :   0.9796
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1992  (months      )
   Biowin4 (Primary Survey Model) :   3.6278  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6119
   Biowin6 (MITI Non-Linear Model):   0.3907
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5735
 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):  0.000408 Pa (3.06E-006 mm Hg)
  Log Koa (Koawin est  ): 13.605
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00735 
       Octanol/air (Koa) model:  9.89 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.21 
       Mackay model           :  0.37 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.8710 E-12 cm3/molecule-sec
      Half-Life =     0.290 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.481 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.29 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.15
      Log Koc:  1.006 

 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 = 0.263 (BCF = 1.832)
       log Kow used: 1.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.936E+010  hours   (3.723E+009 days)
    Half-Life from Model Lake : 9.748E+011  hours   (4.062E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       1.45e-007       6.96         1000       
   Water     39.5            1.44e+003    1000       
   Soil      60.4            2.88e+003    1000       
   Sediment  0.0907          1.3e+004     0          
     Persistence Time: 1.37e+003 hr

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