ChemSpider 2D Image | methyl 3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate | C10H11NO3

methyl 3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate

  • Molecular FormulaC10H11NO3
  • Average mass193.199 Da
  • Monoisotopic mass193.073898 Da
  • ChemSpider ID17365056

More details:

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

2H-1,4-Benzoxazine-6-carboxylic acid, 3,4-dihydro-, methyl ester [ACD/Index Name]
3,4-Dihydro-2H-1,4-benzoxazine-6-carboxylate de méthyle [French] [ACD/IUPAC Name]
758684-29-6 [RN]
methyl 3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate [ACD/IUPAC Name]
Methyl 3,4-dihydro-2H-benzo-[1,4]oxazine-6-carboxylate
Methyl-3,4-dihydro-2H-1,4-benzoxazin-6-carboxylat [German] [ACD/IUPAC Name]
[758684-29-6] [RN]
3,4-Dihydro-2H-benzo[1,4]oxazine-6-carboxylic acid methyl ester
AGN-PC-00VAIE
BR-29512
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 337.7±41.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.1±3.0 kJ/mol
    Flash Point: 158.0±27.6 °C
    Index of Refraction: 1.539
    Molar Refractivity: 50.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.13
    ACD/LogD (pH 5.5): 2.20
    ACD/BCF (pH 5.5): 27.62
    ACD/KOC (pH 5.5): 373.05
    ACD/LogD (pH 7.4): 2.21
    ACD/BCF (pH 7.4): 27.96
    ACD/KOC (pH 7.4): 377.64
    Polar Surface Area: 48 Å2
    Polarizability: 20.0±0.5 10-24cm3
    Surface Tension: 44.2±3.0 dyne/cm
    Molar Volume: 161.2±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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  306.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000309  (Modified Grain method)
    Subcooled liquid VP: 0.00138 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):  1316
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1567.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.02E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.969E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -7.542  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.362
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7279
   Biowin2 (Non-Linear Model)     :   0.9909
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7194  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7667  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5832
   Biowin6 (MITI Non-Linear Model):   0.5850
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3022
 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):  0.184 Pa (0.00138 mm Hg)
  Log Koa (Koawin est  ): 9.362
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.63E-005 
       Octanol/air (Koa) model:  0.000565 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000589 
       Mackay model           :  0.0013 
       Octanol/air (Koa) model:  0.0432 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.9459 E-12 cm3/molecule-sec
      Half-Life =     0.219 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.622 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000946 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.59
      Log Koc:  1.391 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.925E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.596  years  
  Kb Half-Life at pH 7:      55.962  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.703 (BCF = 5.049)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  7.02E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.159E+006  hours   (4.83E+004 days)
    Half-Life from Model Lake : 1.265E+007  hours   (5.269E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       0.00704         5.24         1000       
   Water     26.7            900          1000       
   Soil      73.2            1.8e+003     1000       
   Sediment  0.0852          8.1e+003     0          
     Persistence Time: 1.31e+003 hr

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