ChemSpider 2D Image | valinol | C5H13NO

valinol

  • Molecular FormulaC5H13NO
  • Average mass103.163 Da
  • Monoisotopic mass103.099716 Da
  • ChemSpider ID71352

More details:

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

16369-05-4 [RN]
1-Butanol, 2-amino-3-methyl- [ACD/Index Name]
1-Butanol, 2-amino-3-methyl-,
217-975-5 [EINECS]
240-425-0 [EINECS]
2-Amino-3-methyl-1-butanol [ACD/IUPAC Name]
2-Amino-3-methyl-1-butanol [German] [ACD/IUPAC Name]
2-Amino-3-méthyl-1-butanol [French] [ACD/IUPAC Name]
2-amino-3-methylbutan-1-ol
DL-Valinol
More...

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

MFCD00004730 [DBID]
184837_ALDRICH [DBID]
MFCD00064296 [DBID]
MFCD00064297 [DBID]
NSC322922 [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: 186.8±13.0 °C at 760 mmHg
    Vapour Pressure: 0.2±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 49.2±6.0 kJ/mol
    Flash Point: 91.1±0.0 °C
    Index of Refraction: 1.447
    Molar Refractivity: 30.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.08
    ACD/LogD (pH 5.5): -3.05
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.56
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 46 Å2
    Polarizability: 12.0±0.5 10-24cm3
    Surface Tension: 33.4±3.0 dyne/cm
    Molar Volume: 113.0±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) =  -0.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  168.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -14.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.468  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -0.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.60E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.353E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.29  (KowWin est)
  Log Kaw used:  -7.454  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.164
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0110
   Biowin2 (Non-Linear Model)     :   0.9775
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1556  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8716  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5485
   Biowin6 (MITI Non-Linear Model):   0.6308
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6813
 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):  55.5 Pa (0.416 mm Hg)
  Log Koa (Koawin est  ): 7.164
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.41E-008 
       Octanol/air (Koa) model:  3.58E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.95E-006 
       Mackay model           :  4.33E-006 
       Octanol/air (Koa) model:  0.000286 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.1774 E-12 cm3/molecule-sec
      Half-Life =     0.194 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.326 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.14E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.691
      Log Koc:  0.671 

 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: -0.29 (estimated)

 Volatilization from Water:
    Henry LC:  8.6E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.915E+005  hours   (2.881E+004 days)
    Half-Life from Model Lake : 7.544E+006  hours   (3.143E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0196          4.65         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0717          3.24e+003    0          
     Persistence Time: 569 hr

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