ChemSpider 2D Image | trans-1,2-bis(methylamino)cyclohexane | C8H18N2

trans-1,2-bis(methylamino)cyclohexane

  • Molecular FormulaC8H18N2
  • Average mass142.242 Da
  • Monoisotopic mass142.147003 Da
  • ChemSpider ID2015589

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1R,2R)-N,N'-Dimethyl-1,2-cyclohexandiamin [German] [ACD/IUPAC Name]
(1R,2R)-N,N'-Dimethyl-1,2-cyclohexanediamine [ACD/IUPAC Name]
(1R,2R)-N,N'-Diméthyl-1,2-cyclohexanediamine [French] [ACD/IUPAC Name]
(R,R)-(-)-N,N'-Dimethyl-1,2-cyclohexanediamine
(R,R)-(-)-N,N'-Dimethyl-1,2-diaminocyclohexane
1,2-Cyclohexanediamine, N1,N2-dimethyl-, (1R,2R)- [ACD/Index Name]
67579-81-1 [RN]
68737-65-5 [RN]
MFCD00671527 [MDL number]
MFCD03001702 [MDL number]
More...

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

CCRIS 4693 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 186.8±8.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.3±3.0 kJ/mol
Flash Point: 60.2±10.2 °C
Index of Refraction: 1.469
Molar Refractivity: 44.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.35
ACD/LogD (pH 5.5): -3.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 24 Å2
Polarizability: 17.6±0.5 10-24cm3
Surface Tension: 30.4±5.0 dyne/cm
Molar Volume: 159.0±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) =  1.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  203.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  10.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.301  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.127e+005
       log Kow used: 1.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.83E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.999E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.02  (KowWin est)
  Log Kaw used:  -6.554  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.574
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9875
   Biowin2 (Non-Linear Model)     :   0.9612
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9337  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7291  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4601
   Biowin6 (MITI Non-Linear Model):   0.1941
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6304
 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):  36.8 Pa (0.276 mm Hg)
  Log Koa (Koawin est  ): 7.574
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.15E-008 
       Octanol/air (Koa) model:  9.2E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.94E-006 
       Mackay model           :  6.52E-006 
       Octanol/air (Koa) model:  0.000736 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 188.7733 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.680 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.73E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.19
      Log Koc:  1.326 

 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 = 0.084 (BCF = 1.214)
       log Kow used: 1.02 (estimated)

 Volatilization from Water:
    Henry LC:  6.83E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.022E+005  hours   (4260 days)
    Half-Life from Model Lake : 1.115E+006  hours   (4.648E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.082           1.36         1000       
   Water     38.4            360          1000       
   Soil      61.4            720          1000       
   Sediment  0.0773          3.24e+003    0          
     Persistence Time: 467 hr

Click to predict properties on the Chemicalize site


Advertisement