ChemSpider 2D Image | N-(2-Furylmethyl)-2-methylcyclohexanamine | C12H19NO

N-(2-Furylmethyl)-2-methylcyclohexanamine

  • Molecular FormulaC12H19NO
  • Average mass193.285 Da
  • Monoisotopic mass193.146667 Da
  • ChemSpider ID2128506

More details:

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

2-Furanmethanamine, N-(2-methylcyclohexyl)- [ACD/Index Name]
355381-97-4 [RN]
Furan-2-ylmethyl-(2-methyl-cyclohexyl)-amine
N-(2-Furylmethyl)-2-methylcyclohexanamin [German] [ACD/IUPAC Name]
N-(2-Furylmethyl)-2-methylcyclohexanamine [ACD/IUPAC Name]
N-(2-Furylméthyl)-2-méthylcyclohexanamine [French] [ACD/IUPAC Name]
N-[(furan-2-yl)methyl]-2-methylcyclohexan-1-amine
(2-furylmethyl)(2-methylcyclohexyl)amine
N-(2-Furylmethyl)-N-(2-methylcyclohexyl)amine
N-(furan-2-ylmethyl)-2-methylcyclohexan-1-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/11822458 [DBID]
BAS 01125060 [DBID]
MFCD01135365 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.0±0.1 g/cm3
    Boiling Point: 272.2±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.0±3.0 kJ/mol
    Flash Point: 118.4±20.4 °C
    Index of Refraction: 1.508
    Molar Refractivity: 57.8±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.23
    ACD/LogD (pH 5.5): 0.24
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.35
    ACD/LogD (pH 7.4): 1.40
    ACD/BCF (pH 7.4): 2.43
    ACD/KOC (pH 7.4): 19.50
    Polar Surface Area: 25 Å2
    Polarizability: 22.9±0.5 10-24cm3
    Surface Tension: 35.7±5.0 dyne/cm
    Molar Volume: 193.9±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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  269.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  53.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00526  (Modified Grain method)
    Subcooled liquid VP: 0.00965 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):  412.5
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1785.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.23E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.243E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -3.879  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.469
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8094
   Biowin2 (Non-Linear Model)     :   0.7980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7965  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6121  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2436
   Biowin6 (MITI Non-Linear Model):   0.0834
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2390
 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):  1.29 Pa (0.00965 mm Hg)
  Log Koa (Koawin est  ): 7.469
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.33E-006 
       Octanol/air (Koa) model:  7.23E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.42E-005 
       Mackay model           :  0.000186 
       Octanol/air (Koa) model:  0.000578 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.3728 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.616 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000135 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2113
      Log Koc:  3.325 

 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 = 2.066 (BCF = 116.4)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  3.23E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      253.4  hours   (10.56 days)
    Half-Life from Model Lake :       2881  hours   (120.1 days)

 Removal In Wastewater Treatment:
    Total removal:              15.39  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.03  percent
    Total to Air:                0.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.127           1.23         1000       
   Water     24.4            360          1000       
   Soil      74.2            720          1000       
   Sediment  1.3             3.24e+003    0          
     Persistence Time: 464 hr

    Click to predict properties on the Chemicalize site


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