ChemSpider 2D Image | 3,3,5-Trimethylcyclohexanamine | C9H19N

3,3,5-Trimethylcyclohexanamine

  • Molecular FormulaC9H19N
  • Average mass141.254 Da
  • Monoisotopic mass141.151749 Da
  • ChemSpider ID77514

More details:

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

240-041-3 [EINECS]
251-308-9 [EINECS]
251-309-4 [EINECS]
3,3,5-trimethylcyclohexan-1-amine
3,3,5-Trimethylcyclohexanamin [German] [ACD/IUPAC Name]
3,3,5-Trimethylcyclohexanamine [ACD/IUPAC Name]
3,3,5-Triméthylcyclohexanamine [French] [ACD/IUPAC Name]
32958-55-7 [RN]
Cyclohexanamine, 3,3,5-trimethyl- [ACD/Index Name]
(1R,5R)-3,3,5-Trimethylcyclohexanamine [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00019379 [DBID]
ZERO/005844 [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: 172.2±8.0 °C at 760 mmHg
Vapour Pressure: 1.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.9±3.0 kJ/mol
Flash Point: 32.9±9.7 °C
Index of Refraction: 1.438
Molar Refractivity: 45.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.92
ACD/LogD (pH 5.5): -0.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 26 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 26.8±3.0 dyne/cm
Molar Volume: 172.4±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  185.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  9.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.743  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2705
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5944.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.22E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.105E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -2.881  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.801
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6502
   Biowin2 (Non-Linear Model)     :   0.5962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6993  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5338  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4781
   Biowin6 (MITI Non-Linear Model):   0.2831
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1593
 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):  90.1 Pa (0.676 mm Hg)
  Log Koa (Koawin est  ): 5.801
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.33E-008 
       Octanol/air (Koa) model:  1.55E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.2E-006 
       Mackay model           :  2.66E-006 
       Octanol/air (Koa) model:  1.24E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.9718 E-12 cm3/molecule-sec
      Half-Life =     0.191 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.293 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.93E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  155.4
      Log Koc:  2.191 

 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 = 1.548 (BCF = 35.34)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      22.82  hours
    Half-Life from Model Lake :      348.6  hours   (14.53 days)

 Removal In Wastewater Treatment:
    Total removal:               6.68  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.90  percent
    Total to Air:                1.67  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.262           4.59         1000       
   Water     18.3            900          1000       
   Soil      81.1            1.8e+003     1000       
   Sediment  0.35            8.1e+003     0          
     Persistence Time: 944 hr

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