ChemSpider 2D Image | 2-Methyl-3-phenyl-3-azetidinol | C10H13NO

2-Methyl-3-phenyl-3-azetidinol

  • Molecular FormulaC10H13NO
  • Average mass163.216 Da
  • Monoisotopic mass163.099716 Da
  • ChemSpider ID4675333

More details:

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

2-Methyl-3-phenyl-3-azetidinol [ACD/IUPAC Name]
2-Methyl-3-phenyl-3-azetidinol [German] [ACD/IUPAC Name]
2-Méthyl-3-phényl-3-azétidinol [French] [ACD/IUPAC Name]
2-Methyl-3-phenylazetidin-3-ol
3-Azetidinol, 2-methyl-3-phenyl- [ACD/Index Name]
1824512-86-8 [RN]
35903-71-0 [RN]
39219-43-7 [RN]
3-Azetidinol, 2-methyl-3-phenyl-, trans-
3-phenyl-2-methylazetidine-3-ol
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 270.6±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.8±3.0 kJ/mol
Flash Point: 113.5±8.7 °C
Index of Refraction: 1.566
Molar Refractivity: 47.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.58
ACD/LogD (pH 5.5): -2.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 32 Å2
Polarizability: 19.0±0.5 10-24cm3
Surface Tension: 43.6±3.0 dyne/cm
Molar Volume: 146.6±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) =  0.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  281.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000143  (Modified Grain method)
    Subcooled liquid VP: 0.000445 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):  1.525e+005
       log Kow used: 0.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.0089e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.82E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.014E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.76  (KowWin est)
  Log Kaw used:  -8.806  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.566
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7678
   Biowin2 (Non-Linear Model)     :   0.8672
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6728  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5070  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4011
   Biowin6 (MITI Non-Linear Model):   0.2067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2600
 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):  0.0593 Pa (0.000445 mm Hg)
  Log Koa (Koawin est  ): 9.566
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.06E-005 
       Octanol/air (Koa) model:  0.000904 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00182 
       Mackay model           :  0.00403 
       Octanol/air (Koa) model:  0.0674 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.0418 E-12 cm3/molecule-sec
      Half-Life =     0.223 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.672 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00293 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  80.19
      Log Koc:  1.904 

 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: 0.76 (estimated)

 Volatilization from Water:
    Henry LC:  3.82E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.958E+007  hours   (8.159E+005 days)
    Half-Life from Model Lake : 2.136E+008  hours   (8.901E+006 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       0.00051         5.34         1000       
   Water     42.9            900          1000       
   Soil      57              1.8e+003     1000       
   Sediment  0.087           8.1e+003     0          
     Persistence Time: 1.02e+003 hr

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