ChemSpider 2D Image | MFCD02333038 | C14H18ClNO

MFCD02333038

  • Molecular FormulaC14H18ClNO
  • Average mass251.752 Da
  • Monoisotopic mass251.107697 Da
  • ChemSpider ID2067583

More details:

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

2-Chlor-N-(2-methylcyclohexyl)benzamid [German] [ACD/IUPAC Name]
2-Chloro-N-(2-methylcyclohexyl)benzamide [ACD/IUPAC Name]
2-Chloro-N-(2-méthylcyclohexyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-chloro-N-(2-methylcyclohexyl)- [ACD/Index Name]
MFCD02333038
(2-chlorophenyl)-N-(2-methylcyclohexyl)carboxamide
2-Chloro-N-[(1R,2S)-2-methylcyclohexyl]benzamide [ACD/IUPAC Name]
307544-52-1 [RN]
AC1MDDSE
AC1Q2R1D
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

TimTec1_002132 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 389.3±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.9±3.0 kJ/mol
    Flash Point: 189.3±23.2 °C
    Index of Refraction: 1.553
    Molar Refractivity: 70.3±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.59
    ACD/LogD (pH 5.5): 3.47
    ACD/BCF (pH 5.5): 257.26
    ACD/KOC (pH 5.5): 1849.04
    ACD/LogD (pH 7.4): 3.47
    ACD/BCF (pH 7.4): 257.26
    ACD/KOC (pH 7.4): 1849.04
    Polar Surface Area: 29 Å2
    Polarizability: 27.9±0.5 10-24cm3
    Surface Tension: 42.5±5.0 dyne/cm
    Molar Volume: 219.7±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) =  4.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.13E-007  (Modified Grain method)
    Subcooled liquid VP: 1.04E-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):  3.095
       log Kow used: 4.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.903 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.69E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.561E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.54  (KowWin est)
  Log Kaw used:  -6.449  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.989
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6554
   Biowin2 (Non-Linear Model)     :   0.5274
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3820  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5246  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2330
   Biowin6 (MITI Non-Linear Model):   0.0527
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9965
 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):  0.00139 Pa (1.04E-005 mm Hg)
  Log Koa (Koawin est  ): 10.989
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00216 
       Octanol/air (Koa) model:  0.0239 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0725 
       Mackay model           :  0.148 
       Octanol/air (Koa) model:  0.657 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.5385 E-12 cm3/molecule-sec
      Half-Life =     0.388 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.661 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.11 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  894.8
      Log Koc:  2.952 

 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 = 2.792 (BCF = 620.1)
       log Kow used: 4.54 (estimated)

 Volatilization from Water:
    Henry LC:  8.69E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.069E+005  hours   (4454 days)
    Half-Life from Model Lake : 1.166E+006  hours   (4.86E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              58.12  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    57.58  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       0.053           9.32         1000       
   Water     10.7            900          1000       
   Soil      80.4            1.8e+003     1000       
   Sediment  8.81            8.1e+003     0          
     Persistence Time: 1.81e+003 hr

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