ChemSpider 2D Image | 2-Chloro-N-(2,2-dimethoxyethyl)-N-{2-[(2,3-dimethylcyclohexyl)amino]-1-(4-methylphenyl)-2-oxoethyl}acetamide | C23H35ClN2O4

2-Chloro-N-(2,2-dimethoxyethyl)-N-{2-[(2,3-dimethylcyclohexyl)amino]-1-(4-methylphenyl)-2-oxoethyl}acetamide

  • Molecular FormulaC23H35ClN2O4
  • Average mass438.988 Da
  • Monoisotopic mass438.228546 Da
  • ChemSpider ID10177310

More details:

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

2-Chlor-N-(2,2-dimethoxyethyl)-N-{2-[(2,3-dimethylcyclohexyl)amino]-1-(4-methylphenyl)-2-oxoethyl}acetamid [German] [ACD/IUPAC Name]
2-Chloro-N-(2,2-dimethoxyethyl)-N-{2-[(2,3-dimethylcyclohexyl)amino]-1-(4-methylphenyl)-2-oxoethyl}acetamide [ACD/IUPAC Name]
2-Chloro-N-(2,2-diméthoxyéthyl)-N-{2-[(2,3-diméthylcyclohexyl)amino]-1-(4-méthylphényl)-2-oxoéthyl}acétamide [French] [ACD/IUPAC Name]
Benzeneacetamide, α-[(2-chloroacetyl)(2,2-dimethoxyethyl)amino]-N-(2,3-dimethylcyclohexyl)-4-methyl- [ACD/Index Name]
2-[(chloroacetyl)(2,2-dimethoxyethyl)amino]-N-(2,3-dimethylcyclohexyl)-2-(4-methylphenyl)acetamide

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

MLS000583987 [DBID]
SMR000206973 [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: 603.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.7±3.0 kJ/mol
Flash Point: 318.5±31.5 °C
Index of Refraction: 1.536
Molar Refractivity: 119.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.54
ACD/LogD (pH 5.5): 4.16
ACD/BCF (pH 5.5): 851.01
ACD/KOC (pH 5.5): 4353.60
ACD/LogD (pH 7.4): 4.16
ACD/BCF (pH 7.4): 851.01
ACD/KOC (pH 7.4): 4353.60
Polar Surface Area: 68 Å2
Polarizability: 47.3±0.5 10-24cm3
Surface Tension: 44.3±5.0 dyne/cm
Molar Volume: 382.9±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) =  4.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  575.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-012  (Modified Grain method)
    Subcooled liquid VP: 3.23E-010 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):  0.1716
       log Kow used: 4.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  192.32 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.21E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.140E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.69  (KowWin est)
  Log Kaw used:  -11.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.362
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2074
   Biowin2 (Non-Linear Model)     :   0.0025
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8552  (months      )
   Biowin4 (Primary Survey Model) :   3.4366  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1257
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2231
 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):  4.31E-008 Pa (3.23E-010 mm Hg)
  Log Koa (Koawin est  ): 16.362
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  69.7 
       Octanol/air (Koa) model:  5.65E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.5734 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.819 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1032
      Log Koc:  3.014 

 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 = 2.914 (BCF = 819.9)
       log Kow used: 4.69 (estimated)

 Volatilization from Water:
    Henry LC:  5.21E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.355E+010  hours   (9.811E+008 days)
    Half-Life from Model Lake : 2.569E+011  hours   (1.07E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              65.52  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.93  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       0.001           3.64         1000       
   Water     7.24            1.44e+003    1000       
   Soil      81.7            2.88e+003    1000       
   Sediment  11.1            1.3e+004     0          
     Persistence Time: 3.18e+003 hr

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