ChemSpider 2D Image | 4,4-DIMETHYL-2-PHENYL-2-OXAZOLINE | C11H13NO

4,4-DIMETHYL-2-PHENYL-2-OXAZOLINE

  • Molecular FormulaC11H13NO
  • Average mass175.227 Da
  • Monoisotopic mass175.099716 Da
  • ChemSpider ID255125

More details:

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

19312-06-2 [RN]
4,4-DIMETHYL-2-PHENYL-2-OXAZOLINE
4,4-Dimethyl-2-phenyl-4,5-dihydro-1,3-oxazol [German] [ACD/IUPAC Name]
4,4-Dimethyl-2-phenyl-4,5-dihydro-1,3-oxazole [ACD/IUPAC Name]
4,4-Diméthyl-2-phényl-4,5-dihydro-1,3-oxazole [French] [ACD/IUPAC Name]
Oxazole, 4,5-dihydro-4,4-dimethyl-2-phenyl- [ACD/Index Name]
[39169-92-1] [RN]
1073338-92-7 [RN]
2-phenyl-4,4-dimethyloxazoline
2-Phenyl-d5-4,4-dimethyl-4,5-dihydrooxazole
More...

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

346292_ALDRICH [DBID]
CCRIS 4693 [DBID]
ChemDiv2_000515 [DBID]
EU-0006765 [DBID]
NSC150924 [DBID]
ZINC00193016 [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: 241.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.9±3.0 kJ/mol
Flash Point: 93.2±11.2 °C
Index of Refraction: 1.543
Molar Refractivity: 52.7±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.89
ACD/LogD (pH 5.5): 2.98
ACD/BCF (pH 5.5): 103.09
ACD/KOC (pH 5.5): 911.03
ACD/LogD (pH 7.4): 3.06
ACD/BCF (pH 7.4): 124.03
ACD/KOC (pH 7.4): 1096.07
Polar Surface Area: 22 Å2
Polarizability: 20.9±0.5 10-24cm3
Surface Tension: 35.4±7.0 dyne/cm
Molar Volume: 167.4±7.0 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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  261.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00652  (Modified Grain method)
    Subcooled liquid VP: 0.015 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):  52.82
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  88.265 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.56E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.846E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  -3.837  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.397
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6083
   Biowin2 (Non-Linear Model)     :   0.6448
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6218  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4464  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3201
   Biowin6 (MITI Non-Linear Model):   0.2213
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0363
 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):  2 Pa (0.015 mm Hg)
  Log Koa (Koawin est  ): 7.397
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.5E-006 
       Octanol/air (Koa) model:  6.12E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.42E-005 
       Mackay model           :  0.00012 
       Octanol/air (Koa) model:  0.00049 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.1153 E-12 cm3/molecule-sec
      Half-Life =     1.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.081 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.71E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  438.2
      Log Koc:  2.642 

 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 = 2.042 (BCF = 110.1)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  3.56E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      219.1  hours   (9.127 days)
    Half-Life from Model Lake :       2501  hours   (104.2 days)

 Removal In Wastewater Treatment:
    Total removal:              14.63  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.26  percent
    Total to Air:                0.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.883           28.2         1000       
   Water     17.6            900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  1.47            8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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