ChemSpider 2D Image | 2-Isopropenyl-4,4,6-trimethyl-5,6-dihydro-4H-1,3-oxazine | C10H17NO

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

  • Molecular FormulaC10H17NO
  • Average mass167.248 Da
  • Monoisotopic mass167.131012 Da
  • ChemSpider ID110079

More details:

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

254-528-3 [EINECS]
2-Isopropenyl-4,4,6-trimethyl-5,6-dihydro-4H-1,3-oxazin [German] [ACD/IUPAC Name]
2-Isopropenyl-4,4,6-trimethyl-5,6-dihydro-4H-1,3-oxazine [ACD/IUPAC Name]
2-Isopropényl-4,4,6-triméthyl-5,6-dihydro-4H-1,3-oxazine [French] [ACD/IUPAC Name]
39575-65-0 [RN]
4,4,6-trimethyl-2-(prop-1-en-2-yl)-5,6-dihydro-4H-1,3-oxazine
4H-1,3-Oxazine, 5,6-dihydro-4,4,6-trimethyl-2-(1-methylethenyl)- [ACD/Index Name]
5,6-Dihydro-4,4,6-trimethyl-2-(1-methylethenyl)-4H-1,3-oxazine
4,4,6-trimethyl-2-(1-methylvinyl)-5,6-dihydro-1,3-oxazine
4,4,6-TRIMETHYL-2-(PROP-1-EN-2-YL)-5,6-DIHYDRO-1,3-OXAZINE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

TimTec1_005074 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 185.7±9.0 °C at 760 mmHg
Vapour Pressure: 0.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.5±3.0 kJ/mol
Flash Point: 60.6±0.0 °C
Index of Refraction: 1.478
Molar Refractivity: 50.1±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.21
ACD/LogD (pH 5.5): 2.01
ACD/BCF (pH 5.5): 15.06
ACD/KOC (pH 5.5): 173.48
ACD/LogD (pH 7.4): 2.51
ACD/BCF (pH 7.4): 47.58
ACD/KOC (pH 7.4): 548.01
Polar Surface Area: 22 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 26.5±7.0 dyne/cm
Molar Volume: 177.2±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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  210.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.215  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  17.92
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  134.98 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.640E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -2.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.344
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4840
   Biowin2 (Non-Linear Model)     :   0.2517
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6174  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4530  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3284
   Biowin6 (MITI Non-Linear Model):   0.1595
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0440
 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):  26.4 Pa (0.198 mm Hg)
  Log Koa (Koawin est  ): 6.344
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E-007 
       Octanol/air (Koa) model:  5.42E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.1E-006 
       Mackay model           :  9.09E-006 
       Octanol/air (Koa) model:  4.34E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.0067 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.887 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 6.6E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  171.2
      Log Koc:  2.233 

 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 = 2.499 (BCF = 315.8)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  0.00016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.052  hours
    Half-Life from Model Lake :      174.5  hours   (7.269 days)

 Removal In Wastewater Treatment:
    Total removal:              41.40  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    36.53  percent
    Total to Air:                4.51  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.202           3.27         1000       
   Water     11.9            900          1000       
   Soil      83.9            1.8e+003     1000       
   Sediment  4.07            8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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