ChemSpider 2D Image | 3-Butoxypropylamine | C7H17NO

3-Butoxypropylamine

  • Molecular FormulaC7H17NO
  • Average mass131.216 Da
  • Monoisotopic mass131.131012 Da
  • ChemSpider ID77075

More details:

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

16499-88-0 [RN]
1-Propanamine, 3-butoxy- [ACD/Index Name]
240-566-8 [EINECS]
3-Butoxy-1-propanamin [German] [ACD/IUPAC Name]
3-Butoxy-1-propanamine [ACD/IUPAC Name]
3-Butoxy-1-propanamine [French] [ACD/IUPAC Name]
3-butoxy-1-propylamine
3-Butoxypropan-1-Amine
3-Butoxypropylamine
3-N-Butoxypropylamine
More...

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

MFCD00025622 [DBID]
123544_ALDRICH [DBID]
e2 [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: 169.7±0.0 °C at 760 mmHg
    Vapour Pressure: 1.5±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 40.6±3.0 kJ/mol
    Flash Point: 63.3±0.0 °C
    Index of Refraction: 1.429
    Molar Refractivity: 39.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.16
    ACD/LogD (pH 5.5): -2.08
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.30
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 35 Å2
    Polarizability: 15.8±0.5 10-24cm3
    Surface Tension: 29.6±3.0 dyne/cm
    Molar Volume: 154.1±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) =  1.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  179.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -4.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.171e+005
       log Kow used: 1.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1589e+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 :   3.66E-007  atm-m3/mole
   Group Method:   5.23E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.474E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.05  (KowWin est)
  Log Kaw used:  -4.825  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.875
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6000
   Biowin2 (Non-Linear Model)     :   0.6614
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2233  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9610  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6534
   Biowin6 (MITI Non-Linear Model):   0.7195
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5148
 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):  122 Pa (0.912 mm Hg)
  Log Koa (Koawin est  ): 5.875
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.47E-008 
       Octanol/air (Koa) model:  1.84E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.91E-007 
       Mackay model           :  1.97E-006 
       Octanol/air (Koa) model:  1.47E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.0575 E-12 cm3/molecule-sec
      Half-Life =     0.194 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.331 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.43E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  38.21
      Log Koc:  1.582 

 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 = 0.110 (BCF = 1.287)
       log Kow used: 1.05 (estimated)

 Volatilization from Water:
    Henry LC:  5.23E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.282E+004  hours   (534.4 days)
    Half-Life from Model Lake :   1.4E+005  hours   (5833 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.4             4.66         1000       
   Water     40.2            360          1000       
   Soil      59.3            720          1000       
   Sediment  0.0813          3.24e+003    0          
     Persistence Time: 420 hr

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