ChemSpider 2D Image | 3-(Isobutylamino)-1-propanol | C7H17NO

3-(Isobutylamino)-1-propanol

  • Molecular FormulaC7H17NO
  • Average mass131.216 Da
  • Monoisotopic mass131.131012 Da
  • ChemSpider ID2052470

More details:

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

1-Propanol, 3-[(2-methylpropyl)amino]- [ACD/Index Name]
285124-45-0 [RN]
3-(Isobutylamino)-1-propanol [ACD/IUPAC Name]
3-(Isobutylamino)-1-propanol [German] [ACD/IUPAC Name]
3-(Isobutylamino)-1-propanol [French] [ACD/IUPAC Name]
3-(isobutylamino)propan-1-ol
3-[(2-methylpropyl)amino]propan-1-ol
3-(2-methylpropylamino)propan-1-ol
3-[(2-methylpropyl)amino]-1-Propanol
3-Isobutylamino-propan-1-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 05276473 [DBID]
MFCD03446756 [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: 202.5±23.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 51.0±6.0 kJ/mol
    Flash Point: 64.4±13.3 °C
    Index of Refraction: 1.438
    Molar Refractivity: 39.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.57
    ACD/LogD (pH 5.5): -2.38
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.06
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 32 Å2
    Polarizability: 15.7±0.5 10-24cm3
    Surface Tension: 29.9±3.0 dyne/cm
    Molar Volume: 150.8±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) =  0.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  205.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  0.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0515  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.142e+005
       log Kow used: 0.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.0957e+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 :   2.51E-009  atm-m3/mole
   Group Method:   1.02E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.151E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.74  (KowWin est)
  Log Kaw used:  -6.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.729
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9976
   Biowin2 (Non-Linear Model)     :   0.9669
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0936  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8311  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6640
   Biowin6 (MITI Non-Linear Model):   0.7529
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9251
 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):  6.19 Pa (0.0464 mm Hg)
  Log Koa (Koawin est  ): 7.729
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.85E-007 
       Octanol/air (Koa) model:  1.32E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.75E-005 
       Mackay model           :  3.88E-005 
       Octanol/air (Koa) model:  0.00105 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.6627 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.385 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.82E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.37
      Log Koc:  1.126 

 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: 0.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.575E+005  hours   (2.74E+004 days)
    Half-Life from Model Lake : 7.173E+006  hours   (2.989E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  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       0.0219          2.77         1000       
   Water     36.9            360          1000       
   Soil      63              720          1000       
   Sediment  0.0709          3.24e+003    0          
     Persistence Time: 574 hr

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