ChemSpider 2D Image | (1E,1'E)-N,N'-(Methylenedi-4,1-cyclohexanediyl)bis(2-methyl-1-propanimine) | C21H38N2

(1E,1'E)-N,N'-(Methylenedi-4,1-cyclohexanediyl)bis(2-methyl-1-propanimine)

  • Molecular FormulaC21H38N2
  • Average mass318.540 Da
  • Monoisotopic mass318.303497 Da
  • ChemSpider ID144218

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E,1'E)-N,N'-(Methylendi-4,1-cyclohexandiyl)bis(2-methyl-1-propanimin) [German] [ACD/IUPAC Name]
(1E,1'E)-N,N'-(Methylenedi-4,1-cyclohexanediyl)bis(2-methyl-1-propanimine) [ACD/IUPAC Name]
(1E,1'E)-N,N'-(Méthylènedi-4,1-cyclohexanediyl)bis(2-méthyl-1-propanimine) [French] [ACD/IUPAC Name]
162627-35-2 [RN]
Cyclohexanamine, 4,4'-methylenebis[N-[(1E)-2-methylpropylidene]- [ACD/Index Name]
4,4'-methanediylbis{n-[(1e)-2-methylpropylidene]cyclohexanamine}
Cyclohexanamine, 4,4'-methylenebis[N-(2-methylpropylidene)- [ACD/Index Name]
CYCLOHEXANAMINE,4,4'-METHYLENEBIS[N-(2-METHYLPROPYLIDENE)-

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

Density: 1.0±0.1 g/cm3
Boiling Point: 446.6±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.8±3.0 kJ/mol
Flash Point: 216.7±25.7 °C
Index of Refraction: 1.536
Molar Refractivity: 99.6±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.92
ACD/LogD (pH 5.5): 3.31
ACD/BCF (pH 5.5): 45.10
ACD/KOC (pH 5.5): 95.88
ACD/LogD (pH 7.4): 5.63
ACD/BCF (pH 7.4): 9497.44
ACD/KOC (pH 7.4): 20189.53
Polar Surface Area: 25 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 32.9±7.0 dyne/cm
Molar Volume: 319.5±7.0 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) =  9.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  37.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.56E-005  (Modified Grain method)
    Subcooled liquid VP: 4.6E-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):  4.71e-005
       log Kow used: 9.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0011362 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.168E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.73  (KowWin est)
  Log Kaw used:  -0.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.110
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5959
   Biowin2 (Non-Linear Model)     :   0.1802
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4952  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3881  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1796
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9219
 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):  0.00613 Pa (4.6E-005 mm Hg)
  Log Koa (Koawin est  ): 10.110
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000489 
       Octanol/air (Koa) model:  0.00316 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0174 
       Mackay model           :  0.0377 
       Octanol/air (Koa) model:  0.202 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.0216 E-12 cm3/molecule-sec
      Half-Life =     0.297 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.563 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0275 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.059E+006
      Log Koc:  6.486 

 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 = 1.074 (BCF = 11.85)
       log Kow used: 9.73 (estimated)

 Volatilization from Water:
    Henry LC:  0.0102 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.924  hours
    Half-Life from Model Lake :      170.6  hours   (7.11 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0996          7.13         1000       
   Water     1.9             900          1000       
   Soil      28              1.8e+003     1000       
   Sediment  70              8.1e+003     0          
     Persistence Time: 3.1e+003 hr

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