ChemSpider 2D Image | 2,2-Dichloro-1-methyl-N-(5-methyl-2-pyridinyl)cyclopropanecarboxamide | C11H12Cl2N2O

2,2-Dichloro-1-methyl-N-(5-methyl-2-pyridinyl)cyclopropanecarboxamide

  • Molecular FormulaC11H12Cl2N2O
  • Average mass259.132 Da
  • Monoisotopic mass258.032654 Da
  • ChemSpider ID2194753

More details:

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

2,2-Dichlor-1-methyl-N-(5-methyl-2-pyridinyl)cyclopropancarboxamid [German] [ACD/IUPAC Name]
2,2-Dichloro-1-methyl-N-(5-methyl-2-pyridinyl)cyclopropanecarboxamide [ACD/IUPAC Name]
2,2-Dichloro-1-méthyl-N-(5-méthyl-2-pyridinyl)cyclopropanecarboxamide [French] [ACD/IUPAC Name]
299921-17-8 [RN]
Cyclopropanecarboxamide, 2,2-dichloro-1-methyl-N-(5-methyl-2-pyridinyl)- [ACD/Index Name]
(2,2-dichloro-1-methylcyclopropyl)-N-(5-methyl(2-pyridyl))carboxamide
2,2-Dichloro-1-methyl-cyclopropanecarboxylic acid (5-methyl-pyridin-2-yl)-amide
2,2-DICHLORO-1-METHYL-N-(5-METHYLPYRIDIN-2-YL)CYCLOPROPANE-1-CARBOXAMIDE
2,2-dichloro-1-methyl-N-(5-methylpyridin-2-yl)cyclopropanecarboxamide
42596-13-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2150/0090319 [DBID]
AG-205/13459288 [DBID]
BAS 04849687 [DBID]
EU-0052298 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 448.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.7±3.0 kJ/mol
    Flash Point: 224.8±28.7 °C
    Index of Refraction: 1.582
    Molar Refractivity: 63.7±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.70
    ACD/LogD (pH 5.5): 2.40
    ACD/BCF (pH 5.5): 39.13
    ACD/KOC (pH 5.5): 476.43
    ACD/LogD (pH 7.4): 2.41
    ACD/BCF (pH 7.4): 40.26
    ACD/KOC (pH 7.4): 490.20
    Polar Surface Area: 42 Å2
    Polarizability: 25.3±0.5 10-24cm3
    Surface Tension: 51.7±5.0 dyne/cm
    Molar Volume: 191.0±5.0 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) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-006  (Modified Grain method)
    Subcooled liquid VP: 2.39E-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):  110.2
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2271.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.311E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -10.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.002
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1438
   Biowin2 (Non-Linear Model)     :   0.0020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5127  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0839  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2580
   Biowin6 (MITI Non-Linear Model):   0.0165
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6461
 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):  0.00319 Pa (2.39E-005 mm Hg)
  Log Koa (Koawin est  ): 13.002
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000941 
       Octanol/air (Koa) model:  2.47 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0329 
       Mackay model           :  0.07 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.5729 E-12 cm3/molecule-sec
      Half-Life =     2.994 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    35.924 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0515 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  877.8
      Log Koc:  2.943 

 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 = 1.356 (BCF = 22.72)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.268E+008  hours   (3.445E+007 days)
    Half-Life from Model Lake : 9.019E+009  hours   (3.758E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.68  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.58  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       3.02e-006       71.9         1000       
   Water     9.86            4.32e+003    1000       
   Soil      90              8.64e+003    1000       
   Sediment  0.127           3.89e+004    0          
     Persistence Time: 5.36e+003 hr

    Click to predict properties on the Chemicalize site


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