ChemSpider 2D Image | 2-Benzyl-4,4,6-trimethyl-5,6-dihydro-4H-1,3-oxazine | C14H19NO

2-Benzyl-4,4,6-trimethyl-5,6-dihydro-4H-1,3-oxazine

  • Molecular FormulaC14H19NO
  • Average mass217.307 Da
  • Monoisotopic mass217.146667 Da
  • ChemSpider ID89409

More details:






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

248-119-9 [EINECS]
26939-22-0 [RN]
2-Benzyl-4,4,6-trimethyl-5,6-dihydro-4H-1,3-oxazin [German] [ACD/IUPAC Name]
2-Benzyl-4,4,6-trimethyl-5,6-dihydro-4H-1,3-oxazine [ACD/IUPAC Name]
2-Benzyl-4,4,6-triméthyl-5,6-dihydro-4H-1,3-oxazine [French] [ACD/IUPAC Name]
2-BENZYL-5,6-DIHYDRO-4,4,6-TRIMETHYL-1,3(4H)-OXAZINE
4H-1,3-Oxazine, 5,6-dihydro-4,4,6-trimethyl-2-(phenylmethyl)- [ACD/Index Name]
27803-22-1 [RN]
2-Benzyl-1,2,6-thiadiazinane-1,1-dione
2-Benzyl-4,4,6-trimethyl-5,6-dihydro-1,3(4H)oxazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC160536 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 299.4±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.8±3.0 kJ/mol
Flash Point: 101.6±15.5 °C
Index of Refraction: 1.530
Molar Refractivity: 66.4±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.83
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 25.75
ACD/KOC (pH 5.5): 228.38
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 116.93
ACD/KOC (pH 7.4): 1037.27
Polar Surface Area: 22 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 33.4±7.0 dyne/cm
Molar Volume: 214.9±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) =  4.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  304.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000359  (Modified Grain method)
    Subcooled liquid VP: 0.0015 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):  2.063
       log Kow used: 4.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4921 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.33E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.976E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.96  (KowWin est)
  Log Kaw used:  -3.468  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.428
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6429
   Biowin2 (Non-Linear Model)     :   0.6401
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4540  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3171  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1520
   Biowin6 (MITI Non-Linear Model):   0.0625
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1982
 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):  0.2 Pa (0.0015 mm Hg)
  Log Koa (Koawin est  ): 8.428
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.5E-005 
       Octanol/air (Koa) model:  6.58E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000542 
       Mackay model           :  0.0012 
       Octanol/air (Koa) model:  0.00523 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.5848 E-12 cm3/molecule-sec
      Half-Life =     0.435 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.221 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00087 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2365
      Log Koc:  3.374 

 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 = 3.120 (BCF = 1318)
       log Kow used: 4.96 (estimated)

 Volatilization from Water:
    Henry LC:  8.33E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      105.1  hours   (4.38 days)
    Half-Life from Model Lake :       1270  hours   (52.93 days)

 Removal In Wastewater Treatment:
    Total removal:              76.43  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.67  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.326           10.4         1000       
   Water     11.8            900          1000       
   Soil      63.1            1.8e+003     1000       
   Sediment  24.8            8.1e+003     0          
     Persistence Time: 1.38e+003 hr




                    

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