ChemSpider 2D Image | Bis(4-aminocyclohexyl)methane | C13H26N2

Bis(4-aminocyclohexyl)methane

  • Molecular FormulaC13H26N2
  • Average mass210.359 Da
  • Monoisotopic mass210.209595 Da
  • ChemSpider ID13868371

More details:






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

4,4'-Diaminodicyclohexylmethane
1761-71-3 [RN]
229-737-8 [EINECS]
229-738-3 [EINECS]
229-739-9 [EINECS]
4,4'-methanediyldicyclohexanamine
4,4'-Methylendicyclohexanamin [German] [ACD/IUPAC Name]
4,4-Methylenebiscyclohexylamine
4,4'-Methylenedicyclohexanamine [ACD/IUPAC Name]
4,4'-Méthylènedicyclohexanamine [French] [ACD/IUPAC Name]
More...

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

368849_ALDRICH [DBID]
HLR 4219 [DBID]
HLR 4448 [DBID]
PACM 20 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 320.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 56.2±3.0 kJ/mol
Flash Point: 144.8±17.9 °C
Index of Refraction: 1.499
Molar Refractivity: 65.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.49
ACD/LogD (pH 5.5): -2.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 52 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 38.3±3.0 dyne/cm
Molar Volume: 221.7±3.0 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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  315.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00031  (Modified Grain method)
    MP  (exp database):  61 deg C
    BP  (exp database):  320 deg C
    Subcooled liquid VP: 0.000671 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):  641.6
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16055 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.54E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.337E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -6.731  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.991
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9551
   Biowin2 (Non-Linear Model)     :   0.9039
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7832  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6308  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4099
   Biowin6 (MITI Non-Linear Model):   0.0901
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4143
 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):  0.0895 Pa (0.000671 mm Hg)
  Log Koa (Koawin est  ): 9.991
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.35E-005 
       Octanol/air (Koa) model:  0.0024 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00121 
       Mackay model           :  0.00268 
       Octanol/air (Koa) model:  0.161 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.5291 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.101 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00194 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  672.4
      Log Koc:  2.828 

 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 = 1.814 (BCF = 65.16)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  4.54E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.87E+005  hours   (7794 days)
    Half-Life from Model Lake : 2.041E+006  hours   (8.503E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               8.62  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  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       0.0582          2.2          1000       
   Water     18.7            360          1000       
   Soil      80.8            720          1000       
   Sediment  0.513           3.24e+003    0          
     Persistence Time: 661 hr




                    

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