ChemSpider 2D Image | 2-(dimethylamino)-2-phenylbutanol | C12H19NO

2-(dimethylamino)-2-phenylbutanol

  • Molecular FormulaC12H19NO
  • Average mass193.285 Da
  • Monoisotopic mass193.146667 Da
  • ChemSpider ID2284050

More details:

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

2-(Dimethylamino)-2-phenyl-1-butanol [ACD/IUPAC Name]
2-(Dimethylamino)-2-phenyl-1-butanol [German] [ACD/IUPAC Name]
2-(Diméthylamino)-2-phényl-1-butanol [French] [ACD/IUPAC Name]
2-(Dimethylamino)-2-phenylbutan-1-ol
2-(dimethylamino)-2-phenylbutanol
254-272-2 [EINECS]
39068-94-5 [RN]
58997-87-8 [RN]
Benzeneethanol, β-(dimethylamino)-β-ethyl- [ACD/Index Name]
MFCD00869525 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

e2 [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: 278.1±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.6±3.0 kJ/mol
    Flash Point: 97.0±18.4 °C
    Index of Refraction: 1.522
    Molar Refractivity: 59.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.44
    ACD/LogD (pH 5.5): -0.05
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.18
    ACD/LogD (pH 7.4): 1.63
    ACD/BCF (pH 7.4): 7.69
    ACD/KOC (pH 7.4): 106.43
    Polar Surface Area: 23 Å2
    Polarizability: 23.5±0.5 10-24cm3
    Surface Tension: 36.7±3.0 dyne/cm
    Molar Volume: 193.9±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) =  1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  292.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.28E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000222 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):  1.902e+004
       log Kow used: 1.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44449 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.52E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.241E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.64  (KowWin est)
  Log Kaw used:  -7.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.627
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5532
   Biowin2 (Non-Linear Model)     :   0.3175
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4871  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2618  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4222
   Biowin6 (MITI Non-Linear Model):   0.2743
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8859
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0296 Pa (0.000222 mm Hg)
  Log Koa (Koawin est  ): 9.627
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000101 
       Octanol/air (Koa) model:  0.00104 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00365 
       Mackay model           :  0.00804 
       Octanol/air (Koa) model:  0.0768 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.3023 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00585 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  189.7
      Log Koc:  2.278 

 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 = -0.084 (BCF = 0.8236)
       log Kow used: 1.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.52E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.23E+006  hours   (1.346E+005 days)
    Half-Life from Model Lake : 3.524E+007  hours   (1.468E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       0.00273         3.28         1000       
   Water     30.2            900          1000       
   Soil      69.7            1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.24e+003 hr

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