ChemSpider 2D Image | N-Butylcyclohexanamine | C10H21N

N-Butylcyclohexanamine

  • Molecular FormulaC10H21N
  • Average mass155.280 Da
  • Monoisotopic mass155.167404 Da
  • ChemSpider ID23320

More details:

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

10108-56-2 [RN]
233-294-6 [EINECS]
Cyclohexanamine, N-butyl- [ACD/Index Name]
N-Butylcyclohexanamin [German] [ACD/IUPAC Name]
N-Butylcyclohexanamine [ACD/IUPAC Name]
N-Butylcyclohexanamine [French] [ACD/IUPAC Name]
N-butylcyclohexylamine
(Butylamino)cyclohexane
4-12-00-00020 [Beilstein]
4-12-00-00020 (Beilstein Handbook Reference) [Beilstein]
More...

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

8HI5X9ZR2A [DBID]
AI3-11527 [DBID]
BRN 2346039 [DBID]
HSDB 2770 [DBID]
UNII:8HI5X9ZR2A [DBID]
UNII-8HI5X9ZR2A [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 209.3±8.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.6±3.0 kJ/mol
Flash Point: 72.1±15.8 °C
Index of Refraction: 1.456
Molar Refractivity: 49.9±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.22
ACD/LogD (pH 5.5): -0.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 12 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 29.3±5.0 dyne/cm
Molar Volume: 183.6±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) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  211.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -0.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.199  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  654.1
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2890.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.08E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.216E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -2.538  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.108
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9359
   Biowin2 (Non-Linear Model)     :   0.9772
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1788  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9360  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5432
   Biowin6 (MITI Non-Linear Model):   0.5298
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1334
 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):  24.4 Pa (0.183 mm Hg)
  Log Koa (Koawin est  ): 6.108
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.23E-007 
       Octanol/air (Koa) model:  3.15E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.44E-006 
       Mackay model           :  9.84E-006 
       Octanol/air (Koa) model:  2.52E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.7742 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.159 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.14E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  367.7
      Log Koc:  2.566 

 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 = 2.049 (BCF = 112)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  7.08E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      11.58  hours
    Half-Life from Model Lake :      230.8  hours   (9.616 days)

 Removal In Wastewater Treatment:
    Total removal:              17.57  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.29  percent
    Total to Air:                3.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.285           2.32         1000       
   Water     21.7            360          1000       
   Soil      76.9            720          1000       
   Sediment  1.11            3.24e+003    0          
     Persistence Time: 443 hr

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