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ChemSpider 2D Image | 2-Methyl-2-propanyl 4H-1,4-oxazine-4-carboxylate | C9H13NO3

2-Methyl-2-propanyl 4H-1,4-oxazine-4-carboxylate

  • Molecular FormulaC9H13NO3
  • Average mass183.204 Da
  • Monoisotopic mass183.089539 Da
  • ChemSpider ID20565192

More details:






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

2-Methyl-2-propanyl 4H-1,4-oxazine-4-carboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-4H-1,4-oxazin-4-carboxylat [German] [ACD/IUPAC Name]
4H-1,4-Oxazine-4-carboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
4H-1,4-Oxazine-4-carboxylic acid, 1,1-dimethylethyl ester [ACD/Index Name]
943818-61-9 [RN]
MFCD24467095
tert-Butyl 4H-1,4-oxazine-4-carboxylate

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

Density: 1.1±0.1 g/cm3
Boiling Point: 234.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.1±3.0 kJ/mol
Flash Point: 95.3±27.3 °C
Index of Refraction: 1.499
Molar Refractivity: 47.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.93
ACD/LogD (pH 5.5): 1.00
ACD/BCF (pH 5.5): 3.38
ACD/KOC (pH 5.5): 83.21
ACD/LogD (pH 7.4): 1.00
ACD/BCF (pH 7.4): 3.38
ACD/KOC (pH 7.4): 83.21
Polar Surface Area: 39 Å2
Polarizability: 18.9±0.5 10-24cm3
Surface Tension: 38.6±3.0 dyne/cm
Molar Volume: 162.3±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  237.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  41.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0353  (Modified Grain method)
    Subcooled liquid VP: 0.0499 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):  320
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46841 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.35E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.659E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -4.863  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.463
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2086
   Biowin2 (Non-Linear Model)     :   0.0233
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5268  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6139  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2187
   Biowin6 (MITI Non-Linear Model):   0.1324
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2882
 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):  6.65 Pa (0.0499 mm Hg)
  Log Koa (Koawin est  ): 7.463
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.51E-007 
       Octanol/air (Koa) model:  7.13E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.63E-005 
       Mackay model           :  3.61E-005 
       Octanol/air (Koa) model:  0.00057 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.8819 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.811 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 Hrs
   Fraction sorbed to airborne particulates (phi): 2.62E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.64
      Log Koc:  1.270 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.697E-024  L/mol-sec
  Kb Half-Life at pH 8: 8.143E+021  years  
  Kb Half-Life at pH 7: 8.143E+022  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.302 (BCF = 20.03)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  3.35E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2367  hours   (98.62 days)
    Half-Life from Model Lake : 2.594E+004  hours   (1081 days)

 Removal In Wastewater Treatment:
    Total removal:               3.43  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.161           3.46         1000       
   Water     22              900          1000       
   Soil      77.7            1.8e+003     1000       
   Sediment  0.217           8.1e+003     0          
     Persistence Time: 975 hr




                    

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