ChemSpider 2D Image | N-(2,3-Dichlorophenyl)-2,2-dimethylpropanamide | C11H13Cl2NO

N-(2,3-Dichlorophenyl)-2,2-dimethylpropanamide

  • Molecular FormulaC11H13Cl2NO
  • Average mass246.133 Da
  • Monoisotopic mass245.037415 Da
  • ChemSpider ID2104711

More details:

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

168133-85-5 [RN]
N-(2,3-Dichlorophenyl)-2,2-dimethylpropanamide [ACD/IUPAC Name]
N-(2,3-Dichlorophényl)-2,2-diméthylpropanamide [French] [ACD/IUPAC Name]
N-(2,3-Dichlorphenyl)-2,2-dimethylpropanamid [German] [ACD/IUPAC Name]
N1-(2,3-dichlorophenyl)-2,2-dimethylpropanamide
Propanamide, N-(2,3-dichlorophenyl)-2,2-dimethyl- [ACD/Index Name]
2',3'-Dichloro-2,2,2-trimethylacetanilide
3-(2,4-Dimethoxyphenyl)-5-methyl-4,5-dihydroisoxazole-5-carboxylic acid
MFCD00124662 [MDL number]
N-(2,3-Dichlorophenyl)-2,2-dimethylpropionamide
More...

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

Maybridge1_006041 [DBID]
ZINC00071494 [DBID]
  • Miscellaneous

    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B25235

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

Density: 1.3±0.1 g/cm3
Boiling Point: 370.0±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.7±3.0 kJ/mol
Flash Point: 177.6±25.1 °C
Index of Refraction: 1.569
Molar Refractivity: 64.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.11
ACD/LogD (pH 5.5): 3.35
ACD/BCF (pH 5.5): 207.69
ACD/KOC (pH 5.5): 1586.42
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 207.69
ACD/KOC (pH 7.4): 1586.42
Polar Surface Area: 29 Å2
Polarizability: 25.4±0.5 10-24cm3
Surface Tension: 41.4±3.0 dyne/cm
Molar Volume: 196.0±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) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.29E-006  (Modified Grain method)
    Subcooled liquid VP: 5.33E-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):  47.12
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.763 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.93E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.949E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  -6.489  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.679
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2917
   Biowin2 (Non-Linear Model)     :   0.0279
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9757  (months      )
   Biowin4 (Primary Survey Model) :   3.2139  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2124
   Biowin6 (MITI Non-Linear Model):   0.0351
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3956
 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):  0.00711 Pa (5.33E-005 mm Hg)
  Log Koa (Koawin est  ): 9.679
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000422 
       Octanol/air (Koa) model:  0.00117 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.015 
       Mackay model           :  0.0327 
       Octanol/air (Koa) model:  0.0857 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.1414 E-12 cm3/molecule-sec
      Half-Life =     2.583 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    30.992 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0238 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  459
      Log Koc:  2.662 

 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 = 1.754 (BCF = 56.8)
       log Kow used: 3.19 (estimated)

 Volatilization from Water:
    Henry LC:  7.93E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.158E+005  hours   (4826 days)
    Half-Life from Model Lake : 1.264E+006  hours   (5.266E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               7.67  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.53  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       0.038           62           1000       
   Water     10.2            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.403           1.3e+004     0          
     Persistence Time: 2.67e+003 hr

Click to predict properties on the Chemicalize site


Advertisement