ChemSpider 2D Image | Methyl [4-(4-chlorobenzoyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetate | C18H16ClNO4

Methyl [4-(4-chlorobenzoyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetate

  • Molecular FormulaC18H16ClNO4
  • Average mass345.777 Da
  • Monoisotopic mass345.076782 Da
  • ChemSpider ID2879342

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

[4-(4-Chlorobenzoyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acétate de méthyle [French] [ACD/IUPAC Name]
2-[4-[(4-chlorophenyl)-oxomethyl]-2,3-dihydro-1,4-benzoxazin-3-yl]acetic acid methyl ester
2H-1,4-Benzoxazine-3-acetic acid, 4-(4-chlorobenzoyl)-3,4-dihydro-, methyl ester [ACD/Index Name]
Methyl [4-(4-chlorobenzoyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetate [ACD/IUPAC Name]
Methyl-[4-(4-chlorbenzoyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetat [German] [ACD/IUPAC Name]
1427195-24-1 [RN]
861209-26-9 [RN]
methyl 2-[4-(4-chlorobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate
methyl 2-[4-(4-chlorobenzoyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetate
METHYL-2-[4-(4-CHLOROBENZOYL)-3,4-DIHYDRO-2H-1,4-BENZOXAZIN-3-YL]ACETATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Bionet2_001210 [DBID]
MLS000546995 [DBID]
SMR000180193 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 490.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.7±3.0 kJ/mol
    Flash Point: 250.6±28.7 °C
    Index of Refraction: 1.589
    Molar Refractivity: 89.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.03
    ACD/LogD (pH 5.5): 3.04
    ACD/BCF (pH 5.5): 120.15
    ACD/KOC (pH 5.5): 1072.21
    ACD/LogD (pH 7.4): 3.04
    ACD/BCF (pH 7.4): 120.15
    ACD/KOC (pH 7.4): 1072.21
    Polar Surface Area: 56 Å2
    Polarizability: 35.4±0.5 10-24cm3
    Surface Tension: 48.5±3.0 dyne/cm
    Molar Volume: 264.9±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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.19E-009  (Modified Grain method)
    Subcooled liquid VP: 3.19E-007 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):  14.85
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7563 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.897E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -10.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.304
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9167
   Biowin2 (Non-Linear Model)     :   0.9940
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2563  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6950  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5029
   Biowin6 (MITI Non-Linear Model):   0.1818
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6818
 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):  4.25E-005 Pa (3.19E-007 mm Hg)
  Log Koa (Koawin est  ): 13.304
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0705 
       Octanol/air (Koa) model:  4.94 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.718 
       Mackay model           :  0.849 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.3230 E-12 cm3/molecule-sec
      Half-Life =     0.197 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.363 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.784 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  544.9
      Log Koc:  2.736 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.784E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.231  years  
  Kb Half-Life at pH 7:      12.311  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.686 (BCF = 48.48)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.116E+008  hours   (2.965E+007 days)
    Half-Life from Model Lake : 7.763E+009  hours   (3.234E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               6.64  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.50  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       5.24e-005       4.73         1000       
   Water     12.5            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.356           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

    Click to predict properties on the Chemicalize site


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