ChemSpider 2D Image | N-Butyl-N'-cyclohexyl-1,2-ethanediamine | C12H26N2

N-Butyl-N'-cyclohexyl-1,2-ethanediamine

  • Molecular FormulaC12H26N2
  • Average mass198.348 Da
  • Monoisotopic mass198.209595 Da
  • ChemSpider ID5658711

More details:

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

1,2-Ethanediamine, N1-butyl-N2-cyclohexyl- [ACD/Index Name]
N-Butyl-N'-cyclohexyl-1,2-ethandiamin [German] [ACD/IUPAC Name]
N-Butyl-N'-cyclohexyl-1,2-ethanediamine [ACD/IUPAC Name]
N-Butyl-N'-cyclohexyl-1,2-éthanediamine [French] [ACD/IUPAC Name]
N-Butyl-N'-cyclohexylethane-1,2-diamine
886502-85-8 [RN]
MFCD08062426
N-[2-(BUTYLAMINO)ETHYL]CYCLOHEXANAMINE
n-butyl-n-cyclohexyl ethylenediamine
N-Butyl-N'cyclohexyl ethylenediamine
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 280.0±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.9±3.0 kJ/mol
Flash Point: 135.0±10.2 °C
Index of Refraction: 1.473
Molar Refractivity: 62.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.92
ACD/LogD (pH 5.5): -1.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 24 Å2
Polarizability: 24.9±0.5 10-24cm3
Surface Tension: 32.6±5.0 dyne/cm
Molar Volume: 224.2±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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  280.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00282  (Modified Grain method)
    Subcooled liquid VP: 0.0056 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):  1115
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42560 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.601E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -6.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.122
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0692
   Biowin2 (Non-Linear Model)     :   0.9860
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1081  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9172  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5472
   Biowin6 (MITI Non-Linear Model):   0.3660
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3627
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.747 Pa (0.0056 mm Hg)
  Log Koa (Koawin est  ): 9.122
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.02E-006 
       Octanol/air (Koa) model:  0.000325 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000145 
       Mackay model           :  0.000321 
       Octanol/air (Koa) model:  0.0253 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 195.1422 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.658 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000233 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1302
      Log Koc:  3.115 

 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 = 1.653 (BCF = 45.01)
       log Kow used: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.89E+004  hours   (1621 days)
    Half-Life from Model Lake : 4.244E+005  hours   (1.769E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               6.23  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.11  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       0.0989          1.32         1000       
   Water     23.1            360          1000       
   Soil      76.4            720          1000       
   Sediment  0.432           3.24e+003    0          
     Persistence Time: 515 hr

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