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ChemSpider 2D Image | AKOS BBS-00008229 | C11H13Cl2NO

AKOS BBS-00008229

  • Molecular FormulaC11H13Cl2NO
  • Average mass246.133 Da
  • Monoisotopic mass245.037415 Da
  • ChemSpider ID1276939

More details:

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

3-Chlor-N-(2-chlor-4,6-dimethylphenyl)propanamid [German] [ACD/IUPAC Name]
3-Chloro-N-(2-chloro-4,6-dimethylphenyl)propanamide [ACD/IUPAC Name]
3-Chloro-N-(2-chloro-4,6-diméthylphényl)propanamide [French] [ACD/IUPAC Name]
449169-93-1 [RN]
AKOS BBS-00008229
Propanamide, 3-chloro-N-(2-chloro-4,6-dimethylphenyl)- [ACD/Index Name]
MFCD02965538 [MDL number]

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

ZINC01777582 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 378.5±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.6±3.0 kJ/mol
    Flash Point: 182.7±27.9 °C
    Index of Refraction: 1.577
    Molar Refractivity: 64.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.80
    ACD/LogD (pH 5.5): 3.73
    ACD/BCF (pH 5.5): 403.63
    ACD/KOC (pH 5.5): 2552.49
    ACD/LogD (pH 7.4): 3.73
    ACD/BCF (pH 7.4): 403.64
    ACD/KOC (pH 7.4): 2552.53
    Polar Surface Area: 29 Å2
    Polarizability: 25.6±0.5 10-24cm3
    Surface Tension: 43.4±3.0 dyne/cm
    Molar Volume: 194.9±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) =  2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.13E-007  (Modified Grain method)
    Subcooled liquid VP: 1.41E-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):  197
       log Kow used: 2.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.363 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.60E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.337E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (KowWin est)
  Log Kaw used:  -6.973  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.433
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6560
   Biowin2 (Non-Linear Model)     :   0.3754
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0715  (months      )
   Biowin4 (Primary Survey Model) :   3.2950  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3120
   Biowin6 (MITI Non-Linear Model):   0.0553
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0311
 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):  0.00188 Pa (1.41E-005 mm Hg)
  Log Koa (Koawin est  ): 9.433
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0016 
       Octanol/air (Koa) model:  0.000665 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0545 
       Mackay model           :  0.113 
       Octanol/air (Koa) model:  0.0505 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.7985 E-12 cm3/molecule-sec
      Half-Life =     1.573 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.879 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0839 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  601.2
      Log Koc:  2.779 

 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 = 1.194 (BCF = 15.64)
       log Kow used: 2.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.6E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.533E+005  hours   (1.472E+004 days)
    Half-Life from Model Lake : 3.854E+006  hours   (1.606E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.99  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.89  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       0.0159          37.8         1000       
   Water     15.3            1.44e+003    1000       
   Soil      84.6            2.88e+003    1000       
   Sediment  0.122           1.3e+004     0          
     Persistence Time: 2.3e+003 hr

    Click to predict properties on the Chemicalize site


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