ChemSpider 2D Image | N,N'-(Methylenedi-4,1-cyclohexanediyl)bis(2-cyanoacetamide) | C19H28N4O2

N,N'-(Methylenedi-4,1-cyclohexanediyl)bis(2-cyanoacetamide)

  • Molecular FormulaC19H28N4O2
  • Average mass344.451 Da
  • Monoisotopic mass344.221222 Da
  • ChemSpider ID3787173

More details:

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

Acetamide, N,N'-(methylenedi-4,1-cyclohexanediyl)bis[2-cyano- [ACD/Index Name]
N,N'-(Methylendi-4,1-cyclohexandiyl)bis(2-cyanacetamid) [German] [ACD/IUPAC Name]
N,N'-(Methylenedi-4,1-cyclohexanediyl)bis(2-cyanoacetamide) [ACD/IUPAC Name]
N,N'-(Méthylènedi-4,1-cyclohexanediyl)bis(2-cyanoacétamide) [French] [ACD/IUPAC Name]
N,N'-(Methylenedicyclohexane-4,1-diyl)bis(2-cyanoacetamide)
2-cyano-N-(4-{[4-(2-cyanoacetylamino)cyclohexyl]methyl}cyclohexyl)acetamide
MFCD03404937
N,N'-(methanediyldicyclohexane-4,1-diyl)bis(2-cyanoacetamide)

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 659.8±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.1±3.0 kJ/mol
Flash Point: 352.8±29.6 °C
Index of Refraction: 1.529
Molar Refractivity: 93.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 0.67
ACD/LogD (pH 5.5): 0.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 21.68
ACD/LogD (pH 7.4): -2.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 106 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 51.3±5.0 dyne/cm
Molar Volume: 302.5±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  612.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.39E-014  (Modified Grain method)
    Subcooled liquid VP: 3.58E-011 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):  2.762
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65073 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.377E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -15.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.925
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6179
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1648  (months      )
   Biowin4 (Primary Survey Model) :   3.6312  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4398
   Biowin6 (MITI Non-Linear Model):   0.0747
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0240
 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):  4.77E-009 Pa (3.58E-011 mm Hg)
  Log Koa (Koawin est  ): 18.925
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  628 
       Octanol/air (Koa) model:  2.07E+006 
   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 =  55.2710 E-12 cm3/molecule-sec
      Half-Life =     0.194 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.322 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    :  1172
      Log Koc:  3.069 

 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 = 2.112 (BCF = 129.5)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.359E+013  hours   (3.483E+012 days)
    Half-Life from Model Lake : 9.119E+014  hours   (3.799E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       2.82e-006       4.64         1000       
   Water     8.95            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.13            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

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