ChemSpider 2D Image | (1R,2R)-N,N'-Dibenzyl-1,2-cyclohexanediamine | C20H26N2

(1R,2R)-N,N'-Dibenzyl-1,2-cyclohexanediamine

  • Molecular FormulaC20H26N2
  • Average mass294.434 Da
  • Monoisotopic mass294.209595 Da
  • ChemSpider ID9316069
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(1R,2R)-N,N'-Dibenzyl-1,2-cyclohexandiamin [German] [ACD/IUPAC Name]
(1R,2R)-N,N'-Dibenzyl-1,2-cyclohexanediamine [ACD/IUPAC Name]
(1R,2R)-N,N'-Dibenzyl-1,2-cyclohexanediamine [French] [ACD/IUPAC Name]
1,2-Cyclohexanediamine, N1,N2-bis(phenylmethyl)-, (1R,2R)- [ACD/Index Name]
(1R,?2R)?-N1,?N2-?bis(phenylmethyl)?-?1,?2-?Cyclohexanediamine
(1r,2r)-N,N'-dibenzylcyclohexane-1,2-diamine
(1R,2R)-N1,N2-bis(phenylmethyl)-1,2-Cyclohexanedia
(1R,2R)-N1,N2-Dibenzylcyclohexane-1,2-diamine
1,2-CYCLOHEXANEDIAMINE, N,N'-BIS(PHENYLMETHYL)-, (1R,2R)-
1,2-Cyclohexanediamine, N1,N2-bis(phenylmethyl)-, (1R,2R)-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 436.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.3±3.0 kJ/mol
Flash Point: 261.5±19.1 °C
Index of Refraction: 1.587
Molar Refractivity: 93.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.35
ACD/LogD (pH 5.5): 0.79
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.80
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 3.85
ACD/KOC (pH 7.4): 19.41
Polar Surface Area: 24 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 44.7±5.0 dyne/cm
Molar Volume: 278.8±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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.66E-007  (Modified Grain method)
    Subcooled liquid VP: 5.11E-006 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):  22.02
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  124.93 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.45E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.680E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -8.740  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.170
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1712
   Biowin2 (Non-Linear Model)     :   0.9905
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6414  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5193  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0227
   Biowin6 (MITI Non-Linear Model):   0.0074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2569
 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):  0.000681 Pa (5.11E-006 mm Hg)
  Log Koa (Koawin est  ): 13.170
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0044 
       Octanol/air (Koa) model:  3.63 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.137 
       Mackay model           :  0.26 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.3062 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.602 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.199 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.429E+004
      Log Koc:  4.535 

 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 = 2.714 (BCF = 517.8)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.258E+007  hours   (9.407E+005 days)
    Half-Life from Model Lake : 2.463E+008  hours   (1.026E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              52.30  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.80  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       0.000365        1.2          1000       
   Water     10.2            900          1000       
   Soil      83.2            1.8e+003     1000       
   Sediment  6.53            8.1e+003     0          
     Persistence Time: 1.96e+003 hr




                    

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