ChemSpider 2D Image | 2-Chloro-N-{[1-(dimethylamino)cyclohexyl]methyl}acetamide | C11H21ClN2O

2-Chloro-N-{[1-(dimethylamino)cyclohexyl]methyl}acetamide

  • Molecular FormulaC11H21ClN2O
  • Average mass232.750 Da
  • Monoisotopic mass232.134247 Da
  • ChemSpider ID1909372

More details:

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

2-Chlor-N-{[1-(dimethylamino)cyclohexyl]methyl}acetamid [German] [ACD/IUPAC Name]
2-Chloro-N-{[1-(dimethylamino)cyclohexyl]methyl}acetamide [ACD/IUPAC Name]
2-Chloro-N-{[1-(diméthylamino)cyclohexyl]méthyl}acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-chloro-N-[[1-(dimethylamino)cyclohexyl]methyl]- [ACD/Index Name]
2-CHLORO-N-([1-(DIMETHYLAMINO)CYCLOHEXYL]METHYL)ACETAMIDE
2-Chloro-N-(1-dimethylamino-cyclohexylmethyl)-acetamide
2-Chloro-N-[cyclopropyl(4-methylphenyl)methyl]acetamide [ACD/IUPAC Name]
793727-78-3 [RN]
MFCD06364982 [MDL number]

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

BAS 12542959 [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: 370.5±17.0 °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: 177.9±20.9 °C
Index of Refraction: 1.502
Molar Refractivity: 63.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.03
ACD/LogD (pH 5.5): -1.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 32 Å2
Polarizability: 25.1±0.5 10-24cm3
Surface Tension: 38.6±5.0 dyne/cm
Molar Volume: 215.0±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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.67E-006  (Modified Grain method)
    Subcooled liquid VP: 5.02E-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):  831.5
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  55375 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.352E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -9.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.181
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3463
   Biowin2 (Non-Linear Model)     :   0.0322
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9905  (months      )
   Biowin4 (Primary Survey Model) :   3.1753  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3285
   Biowin6 (MITI Non-Linear Model):   0.0905
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8628
 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):  0.00669 Pa (5.02E-005 mm Hg)
  Log Koa (Koawin est  ): 11.181
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000448 
       Octanol/air (Koa) model:  0.0372 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0159 
       Mackay model           :  0.0346 
       Octanol/air (Koa) model:  0.749 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.0712 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.491 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0253 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  248.6
      Log Koc:  2.396 

 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 = 0.696 (BCF = 4.969)
       log Kow used: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.589E+007  hours   (3.579E+006 days)
    Half-Life from Model Lake :  9.37E+008  hours   (3.904E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  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       8.4e-005        2.98         1000       
   Water     27.5            1.44e+003    1000       
   Soil      72.4            2.88e+003    1000       
   Sediment  0.0887          1.3e+004     0          
     Persistence Time: 1.72e+003 hr

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