ChemSpider 2D Image | Ethyl 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate | C11H13NO3

Ethyl 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate

  • Molecular FormulaC11H13NO3
  • Average mass207.226 Da
  • Monoisotopic mass207.089539 Da
  • ChemSpider ID28847

More details:






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

22244-22-0 [RN]
2H-1,4-Benzoxazine-2-carboxylic acid, 3,4-dihydro-, ethyl ester [ACD/Index Name]
3,4-Dihydro-2H-1,4-benzoxazine-2-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate [ACD/IUPAC Name]
ethyl 3,4-dihydro-2H-benzo[b][1,4]oxazine-2-carboxylate
Ethyl-3,4-dihydro-2H-1,4-benzoxazin-2-carboxylat [German] [ACD/IUPAC Name]
MFCD01663859 [MDL number]
[22244-22-0] [RN]
3,4-Dihydro-2H-1,4-benzoxazine-2-carboxylic acid ethyl ester
3,4-DIHYDRO-2H-BENZO[1,4]OXAZINE-2-CARBOXYLICACIDETHYLESTER
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0990855 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 327.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.0±3.0 kJ/mol
Flash Point: 151.7±27.9 °C
Index of Refraction: 1.525
Molar Refractivity: 54.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.75
ACD/LogD (pH 5.5): 2.06
ACD/BCF (pH 5.5): 21.58
ACD/KOC (pH 5.5): 313.26
ACD/LogD (pH 7.4): 2.06
ACD/BCF (pH 7.4): 21.69
ACD/KOC (pH 7.4): 314.89
Polar Surface Area: 48 Å2
Polarizability: 21.5±0.5 10-24cm3
Surface Tension: 39.4±3.0 dyne/cm
Molar Volume: 177.5±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) =  1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000169  (Modified Grain method)
    Subcooled liquid VP: 0.000812 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):  1906
       log Kow used: 1.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2973.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.418E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.55  (KowWin est)
  Log Kaw used:  -7.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.551
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7212
   Biowin2 (Non-Linear Model)     :   0.9889
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6884  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7465  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5918
   Biowin6 (MITI Non-Linear Model):   0.5305
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3923
 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):  0.108 Pa (0.000812 mm Hg)
  Log Koa (Koawin est  ): 8.551
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.77E-005 
       Octanol/air (Koa) model:  8.73E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.001 
       Mackay model           :  0.00221 
       Octanol/air (Koa) model:  0.00694 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.7575 E-12 cm3/molecule-sec
      Half-Life =     0.199 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.388 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00161 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  45.34
      Log Koc:  1.657 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.196E-001  L/mol-sec
  Kb Half-Life at pH 8:      67.063  days   
  Kb Half-Life at pH 7:       1.836  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.493 (BCF = 3.115)
       log Kow used: 1.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.454E+005  hours   (1.439E+004 days)
    Half-Life from Model Lake : 3.768E+006  hours   (1.57E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.0254          4.78         1000       
   Water     32.6            900          1000       
   Soil      67.3            1.8e+003     1000       
   Sediment  0.0847          8.1e+003     0          
     Persistence Time: 1.14e+003 hr




                    

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