ChemSpider 2D Image | 2-Chlor-N-(1-cyancyclohexyl)acetamid | C9H13ClN2O

2-Chlor-N-(1-cyancyclohexyl)acetamid

  • Molecular FormulaC9H13ClN2O
  • Average mass200.665 Da
  • Monoisotopic mass200.071640 Da
  • ChemSpider ID235944

More details:

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

2-Chlor-N-(1-cyancyclohexyl)acetamid
2-Chlor-N-(1-cyancyclohexyl)acetamid [German] [ACD/IUPAC Name]
2-Chloro-N-(1-cyanocyclohexyl)acetamide [ACD/IUPAC Name]
2-Chloro-N-(1-cyano-cyclohexyl)-acetamide
2-Chloro-N-(1-cyanocyclohexyl)acétamide [French] [ACD/IUPAC Name]
78734-78-8 [RN]
Acetamide, 2-chloro-N-(1-cyanocyclohexyl)- [ACD/Index Name]
2-Chloro-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)-acetamide hydrochloride
atoms 13 bonds 13
MFCD05263139 [MDL number]

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

NSC108589 [DBID]
ZINC01700819 [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: 417.5±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.1±3.0 kJ/mol
    Flash Point: 206.3±26.8 °C
    Index of Refraction: 1.504
    Molar Refractivity: 50.2±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.27
    ACD/LogD (pH 5.5): 1.07
    ACD/BCF (pH 5.5): 3.83
    ACD/KOC (pH 5.5): 91.03
    ACD/LogD (pH 7.4): 1.07
    ACD/BCF (pH 7.4): 3.83
    ACD/KOC (pH 7.4): 91.01
    Polar Surface Area: 53 Å2
    Polarizability: 19.9±0.5 10-24cm3
    Surface Tension: 44.9±5.0 dyne/cm
    Molar Volume: 169.5±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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-006  (Modified Grain method)
    Subcooled liquid VP: 2.58E-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):  629.3
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16835 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.52E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.846E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -9.574  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.414
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8738
   Biowin2 (Non-Linear Model)     :   0.9805
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2338  (months      )
   Biowin4 (Primary Survey Model) :   3.4444  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5302
   Biowin6 (MITI Non-Linear Model):   0.3153
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6548
 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):  0.00344 Pa (2.58E-005 mm Hg)
  Log Koa (Koawin est  ): 11.414
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000872 
       Octanol/air (Koa) model:  0.0637 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0305 
       Mackay model           :  0.0652 
       Octanol/air (Koa) model:  0.836 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.3314 E-12 cm3/molecule-sec
      Half-Life =     1.459 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.507 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0479 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  37.71
      Log Koc:  1.576 

 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 = 0.719 (BCF = 5.235)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  6.52E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.272E+008  hours   (5.3E+006 days)
    Half-Life from Model Lake : 1.388E+009  hours   (5.782E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       5.28e-005       35           1000       
   Water     26.8            1.44e+003    1000       
   Soil      73.2            2.88e+003    1000       
   Sediment  0.0889          1.3e+004     0          
     Persistence Time: 1.75e+003 hr

    Click to predict properties on the Chemicalize site


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