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ChemSpider 2D Image | 5-Methyl-4-phenyl-4,5-dihydro-1,3-oxazol-2-amine | C10H12N2O

5-Methyl-4-phenyl-4,5-dihydro-1,3-oxazol-2-amine

  • Molecular FormulaC10H12N2O
  • Average mass176.215 Da
  • Monoisotopic mass176.094955 Da
  • ChemSpider ID15170800

More details:






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

2-Oxazolamine, 4,5-dihydro-5-methyl-4-phenyl- [ACD/Index Name]
5-Methyl-4-phenyl-4,5-dihydro-1,3-oxazol-2-amin [German] [ACD/IUPAC Name]
5-Methyl-4-phenyl-4,5-dihydro-1,3-oxazol-2-amine [ACD/IUPAC Name]
5-Méthyl-4-phényl-4,5-dihydro-1,3-oxazol-2-amine [French] [ACD/IUPAC Name]
63204-72-8 [RN]
70250-62-3 [RN]
90917-82-1 [RN]
MFCD20691570

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

Density: 1.2±0.0 g/cm3
Boiling Point: 295.6±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 53.5±0.0 kJ/mol
Flash Point: 132.6±0.0 °C
Index of Refraction: 1.608
Molar Refractivity: 49.7±0.0 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.62
ACD/LogD (pH 5.5): -0.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.66
ACD/LogD (pH 7.4): 1.07
ACD/BCF (pH 7.4): 2.82
ACD/KOC (pH 7.4): 50.95
Polar Surface Area: 48 Å2
Polarizability: 19.7±0.0 10-24cm3
Surface Tension: 43.8±0.0 dyne/cm
Molar Volume: 143.6±0.0 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) =  1.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  291.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000881  (Modified Grain method)
    Subcooled liquid VP: 0.00306 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):  2657
       log Kow used: 1.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12197 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.76E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.688E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.56  (KowWin est)
  Log Kaw used:  -7.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.508
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7917
   Biowin2 (Non-Linear Model)     :   0.9093
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8318  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5984  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2321
   Biowin6 (MITI Non-Linear Model):   0.1408
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5701
 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):  0.408 Pa (0.00306 mm Hg)
  Log Koa (Koawin est  ): 9.508
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.35E-006 
       Octanol/air (Koa) model:  0.000791 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000266 
       Mackay model           :  0.000588 
       Octanol/air (Koa) model:  0.0595 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.6361 E-12 cm3/molecule-sec
      Half-Life =     0.292 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.503 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000427 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  370.9
      Log Koc:  2.569 

 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 = 0.504 (BCF = 3.188)
       log Kow used: 1.56 (estimated)

 Volatilization from Water:
    Henry LC:  2.76E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.816E+006  hours   (1.173E+005 days)
    Half-Life from Model Lake : 3.072E+007  hours   (1.28E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.00568         7.01         1000       
   Water     28.4            360          1000       
   Soil      71.5            720          1000       
   Sediment  0.0698          3.24e+003    0          
     Persistence Time: 656 hr




                    

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