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Search term: 20139-55-3 (Found by approved synonym)
ChemSpider 2D Image | 4'-Chloro-Ortho-Acetoacetotoluidide | C11H12ClNO2

4'-Chloro-Ortho-Acetoacetotoluidide

  • Molecular FormulaC11H12ClNO2
  • Average mass225.671 Da
  • Monoisotopic mass225.055649 Da
  • ChemSpider ID226879

More details:

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

20139-55-3 [RN]
243-540-4 [EINECS]
4'-Chloro-Ortho-Acetoacetotoluidide
Butanamide, N-(4-chloro-2-methylphenyl)-3-oxo- [ACD/Index Name]
N-(4-Chlor-2-methylphenyl)-3-oxobutanamid [German] [ACD/IUPAC Name]
N-(4-Chloro-2-methylphenyl)-3-oxobutanamide [ACD/IUPAC Name]
N-(4-Chloro-2-méthylphényl)-3-oxobutanamide [French] [ACD/IUPAC Name]
[20139-55-3] [RN]
1-Acetoacetylamino-2-methyl-4-chlorobenzene
3-12-00-01918 [Beilstein]
More...

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

MFCD00018493 [DBID]
BRN 2731424 [DBID]
NSC 87579 [DBID]
NSC87579 [DBID]
ZINC00449314 [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: 390.4±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.0±3.0 kJ/mol
Flash Point: 189.9±26.5 °C
Index of Refraction: 1.572
Molar Refractivity: 59.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.28
ACD/LogD (pH 5.5): 2.01
ACD/BCF (pH 5.5): 19.94
ACD/KOC (pH 5.5): 296.42
ACD/LogD (pH 7.4): 2.01
ACD/BCF (pH 7.4): 19.75
ACD/KOC (pH 7.4): 293.65
Polar Surface Area: 46 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 180.9±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) =  1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-006  (Modified Grain method)
    Subcooled liquid VP: 2.25E-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):  1286
       log Kow used: 1.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2493.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.40E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.187E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.64  (KowWin est)
  Log Kaw used:  -9.857  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.497
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7293
   Biowin2 (Non-Linear Model)     :   0.6466
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3423  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4715  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4072
   Biowin6 (MITI Non-Linear Model):   0.2022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2376
 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):  0.003 Pa (2.25E-005 mm Hg)
  Log Koa (Koawin est  ): 11.497
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.001 
       Octanol/air (Koa) model:  0.0771 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0349 
       Mackay model           :  0.0741 
       Octanol/air (Koa) model:  0.86 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.2074 E-12 cm3/molecule-sec
      Half-Life =     2.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.648 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0545 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  31.78
      Log Koc:  1.502 

 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 = 0.560 (BCF = 3.629)
       log Kow used: 1.64 (estimated)

 Volatilization from Water:
    Henry LC:  3.4E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.587E+008  hours   (1.078E+007 days)
    Half-Life from Model Lake : 2.822E+009  hours   (1.176E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       3.88e-005       49.3         1000       
   Water     30.1            900          1000       
   Soil      69.8            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.25e+003 hr

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