ChemSpider 2D Image | 1-(1,3,3-Trimethylcyclohexyl)methanamine | C10H21N

1-(1,3,3-Trimethylcyclohexyl)methanamine

  • Molecular FormulaC10H21N
  • Average mass155.280 Da
  • Monoisotopic mass155.167404 Da
  • ChemSpider ID8710298

More details:

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

1-(1,3,3-Trimethylcyclohexyl)methanamin [German] [ACD/IUPAC Name]
1-(1,3,3-Trimethylcyclohexyl)methanamine [ACD/IUPAC Name]
1-(1,3,3-Triméthylcyclohexyl)méthanamine [French] [ACD/IUPAC Name]
Cyclohexanemethanamine, 1,3,3-trimethyl- [ACD/Index Name]
(1,3,3-trimethylcyclohexyl)methanamine
53060-57-4 [RN]
MFCD20719046 [MDL number]

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

    Density: 0.8±0.1 g/cm3
    Boiling Point: 181.2±8.0 °C at 760 mmHg
    Vapour Pressure: 0.9±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 41.7±3.0 kJ/mol
    Flash Point: 58.1±13.3 °C
    Index of Refraction: 1.443
    Molar Refractivity: 49.8±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.50
    ACD/LogD (pH 5.5): 0.05
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.47
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.62
    Polar Surface Area: 26 Å2
    Polarizability: 19.8±0.5 10-24cm3
    Surface Tension: 30.1±3.0 dyne/cm
    Molar Volume: 188.0±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  200.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.347  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  833.8
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2673.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.28E-005  atm-m3/mole
   Group Method:   2.28E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.503E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -2.757  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.207
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4596
   Biowin2 (Non-Linear Model)     :   0.1776
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4562  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3601  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5482
   Biowin6 (MITI Non-Linear Model):   0.4975
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3479
 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):  42.3 Pa (0.317 mm Hg)
  Log Koa (Koawin est  ): 6.207
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.1E-008 
       Octanol/air (Koa) model:  3.95E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.56E-006 
       Mackay model           :  5.68E-006 
       Octanol/air (Koa) model:  3.16E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.8381 E-12 cm3/molecule-sec
      Half-Life =     0.283 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.392 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.12E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1395
      Log Koc:  3.145 

 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 = 1.954 (BCF = 89.96)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      33.27  hours   (1.386 days)
    Half-Life from Model Lake :      467.5  hours   (19.48 days)

 Removal In Wastewater Treatment:
    Total removal:              12.98  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.70  percent
    Total to Air:                1.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.325           6.78         1000       
   Water     16.8            900          1000       
   Soil      81.8            1.8e+003     1000       
   Sediment  1.08            8.1e+003     0          
     Persistence Time: 1.02e+003 hr

    Click to predict properties on the Chemicalize site


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