ChemSpider 2D Image | H-9/64 | C12H19NO2

H-9/64

  • Molecular FormulaC12H19NO2
  • Average mass209.285 Da
  • Monoisotopic mass209.141586 Da
  • ChemSpider ID2377400

More details:

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

1-(Isopropylamino)-3-phenoxy-2-propanol [ACD/IUPAC Name]
1-(Isopropylamino)-3-phenoxy-2-propanol [German] [ACD/IUPAC Name]
1-(Isopropylamino)-3-phénoxy-2-propanol [French] [ACD/IUPAC Name]
1-(isopropylamino)-3-phenoxypropan-2-ol
2-Propanol, 1-[(1-methylethyl)amino]-3-phenoxy- [ACD/Index Name]
6SVX956NTQ
7695-63-8 [RN]
H-9/64
H-9/64, (-)-
H-9/64, (+)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00458477 [DBID]
AH-262/32338046 [DBID]
BAS 01022380 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 341.8±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.8±3.0 kJ/mol
    Flash Point: 160.5±23.7 °C
    Index of Refraction: 1.514
    Molar Refractivity: 61.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.87
    ACD/LogD (pH 5.5): -1.49
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.53
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.38
    Polar Surface Area: 41 Å2
    Polarizability: 24.2±0.5 10-24cm3
    Surface Tension: 37.5±3.0 dyne/cm
    Molar Volume: 203.0±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) =  1.42
    Log Kow (Exper. database match) =  1.72
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-005  (Modified Grain method)
    Subcooled liquid VP: 5.98E-005 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):  1.356e+004
       log Kow used: 1.72 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  78222 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.18E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.960E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (exp database)
  Log Kaw used:  -9.476  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.196
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2205
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8850  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8005  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5186
   Biowin6 (MITI Non-Linear Model):   0.4564
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6263
 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):  0.00797 Pa (5.98E-005 mm Hg)
  Log Koa (Koawin est  ): 11.196
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000376 
       Octanol/air (Koa) model:  0.0385 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0134 
       Mackay model           :  0.0292 
       Octanol/air (Koa) model:  0.755 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.9850 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.980 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0213 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  107.5
      Log Koc:  2.031 

 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 = -0.026 (BCF = 0.9428)
       log Kow used: 1.72 (expkow database)

 Volatilization from Water:
    Henry LC:  8.18E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.035E+008  hours   (4.314E+006 days)
    Half-Life from Model Lake :  1.13E+009  hours   (4.707E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       0.000167        1.96         1000       
   Water     26.2            360          1000       
   Soil      73.7            720          1000       
   Sediment  0.0717          3.24e+003    0          
     Persistence Time: 677 hr

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