ChemSpider 2D Image | 3-(Cyclohexyloxy)-1-propanamine | C9H19NO

3-(Cyclohexyloxy)-1-propanamine

  • Molecular FormulaC9H19NO
  • Average mass157.253 Da
  • Monoisotopic mass157.146667 Da
  • ChemSpider ID4144211

More details:

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

16728-63-5 [RN]
1-Propanamine, 3-(cyclohexyloxy)- [ACD/Index Name]
1-Propanamine,3-(cyclohexyloxy)-
3-(Cyclohexyloxy)-1-propanamin [German] [ACD/IUPAC Name]
3-(Cyclohexyloxy)-1-propanamine [ACD/IUPAC Name]
3-(Cyclohexyloxy)-1-propanamine [French] [ACD/IUPAC Name]
3-(cyclohexyloxy)propan-1-amine
MFCD07339038 [MDL number]
(3-aminopropoxy)cyclohexane
[3-(cyclohexyloxy)propyl]amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 250.3±13.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.8±3.0 kJ/mol
    Flash Point: 101.6±13.1 °C
    Index of Refraction: 1.467
    Molar Refractivity: 47.0±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.62
    ACD/LogD (pH 5.5): -1.62
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.79
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 35 Å2
    Polarizability: 18.6±0.5 10-24cm3
    Surface Tension: 33.9±5.0 dyne/cm
    Molar Volume: 169.5±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) =  1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  227.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0839  (Modified Grain method)
    Subcooled liquid VP: 0.0839 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):  1.896e+004
       log Kow used: 1.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  78033 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-007  atm-m3/mole
   Group Method:   1.99E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.156E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.85  (KowWin est)
  Log Kaw used:  -4.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.785
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4791
   Biowin2 (Non-Linear Model)     :   0.1760
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8674  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6544  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5384
   Biowin6 (MITI Non-Linear Model):   0.4840
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2735
 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):  11.2 Pa (0.0839 mm Hg)
  Log Koa (Koawin est  ): 6.785
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.68E-007 
       Octanol/air (Koa) model:  1.5E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.69E-006 
       Mackay model           :  2.15E-005 
       Octanol/air (Koa) model:  0.00012 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.6816 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.896 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.56E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  132.8
      Log Koc:  2.123 

 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 = 0.723 (BCF = 5.282)
       log Kow used: 1.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  3.69E+004  hours   (1537 days)
    Half-Life from Model Lake : 4.026E+005  hours   (1.678E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       0.203           3.79         1000       
   Water     28.8            360          1000       
   Soil      70.9            720          1000       
   Sediment  0.0876          3.24e+003    0          
     Persistence Time: 521 hr

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