ChemSpider 2D Image | 3-(Cyclopropylmethoxy)-1-propanamine | C7H15NO

3-(Cyclopropylmethoxy)-1-propanamine

  • Molecular FormulaC7H15NO
  • Average mass129.200 Da
  • Monoisotopic mass129.115356 Da
  • ChemSpider ID4144195

More details:

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

1-Propanamine, 3-(cyclopropylmethoxy)- [ACD/Index Name]
3-(Cyclopropylmethoxy)-1-propanamin [German] [ACD/IUPAC Name]
3-(Cyclopropylmethoxy)-1-propanamine [ACD/IUPAC Name]
3-(Cyclopropylméthoxy)-1-propanamine [French] [ACD/IUPAC Name]
3-(cyclopropylmethoxy)propan-1-amine
[2986-60-9] [RN]
2986-60-9 [RN]
3-Cyclopropylmethoxy-propylamine
MFCD07329912 [MDL number]
ST-1976

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 199.7±13.0 °C at 760 mmHg
    Vapour Pressure: 0.3±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 43.6±3.0 kJ/mol
    Flash Point: 64.1±8.6 °C
    Index of Refraction: 1.475
    Molar Refractivity: 37.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.46
    ACD/LogD (pH 5.5): -2.43
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.65
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 35 Å2
    Polarizability: 14.9±0.5 10-24cm3
    Surface Tension: 38.1±3.0 dyne/cm
    Molar Volume: 133.9±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) =  0.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  182.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  5.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.845  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.72e+005
       log Kow used: 0.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8299e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-007  atm-m3/mole
   Group Method:   7.22E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.352E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.87  (KowWin est)
  Log Kaw used:  -5.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.052
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4925
   Biowin2 (Non-Linear Model)     :   0.2413
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9294  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6949  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6121
   Biowin6 (MITI Non-Linear Model):   0.6143
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6595
 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):  103 Pa (0.769 mm Hg)
  Log Koa (Koawin est  ): 6.052
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.93E-008 
       Octanol/air (Koa) model:  2.77E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.06E-006 
       Mackay model           :  2.34E-006 
       Octanol/air (Koa) model:  2.21E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.9825 E-12 cm3/molecule-sec
      Half-Life =     0.214 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.568 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.7E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  39.04
      Log Koc:  1.592 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.87 (estimated)

 Volatilization from Water:
    Henry LC:  7.22E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.218E+004  hours   (3841 days)
    Half-Life from Model Lake : 1.006E+006  hours   (4.19E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.131           5.14         1000       
   Water     37.3            360          1000       
   Soil      62.5            720          1000       
   Sediment  0.073           3.24e+003    0          
     Persistence Time: 531 hr

    Click to predict properties on the Chemicalize site


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