ChemSpider 2D Image | Ethyl 6-chloro-4-{[4-(2-methyl-2-propanyl)phenyl]sulfonyl}-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate | C21H24ClNO5S

Ethyl 6-chloro-4-{[4-(2-methyl-2-propanyl)phenyl]sulfonyl}-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate

  • Molecular FormulaC21H24ClNO5S
  • Average mass437.937 Da
  • Monoisotopic mass437.106384 Da
  • ChemSpider ID2970866

More details:

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

2H-1,4-Benzoxazine-2-carboxylic acid, 6-chloro-4-[[4-(1,1-dimethylethyl)phenyl]sulfonyl]-3,4-dihydro-, ethyl ester [ACD/Index Name]
6-Chloro-4-{[4-(2-méthyl-2-propanyl)phényl]sulfonyl}-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 6-chloro-4-{[4-(2-methyl-2-propanyl)phenyl]sulfonyl}-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate [ACD/IUPAC Name]
Ethyl-6-chlor-4-{[4-(2-methyl-2-propanyl)phenyl]sulfonyl}-3,4-dihydro-2H-1,4-benzoxazin-2-carboxylat [German] [ACD/IUPAC Name]
866134-64-7 [RN]
ethyl 4-(4-tert-butylbenzenesulfonyl)-6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
ethyl 4-{[4-(tert-butyl)phenyl]sulfonyl}-6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
ETHYL-4-((4-(TERT-BUTYL)PHENYL)SULFONYL)-6-CHLORO-3,4-DIHYDRO-2H-1,4-BENZOXAZINE-2-CARBOXYLATE
MFCD05256262 [MDL number]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 549.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.9±3.0 kJ/mol
    Flash Point: 286.1±32.9 °C
    Index of Refraction: 1.577
    Molar Refractivity: 112.2±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.46
    ACD/LogD (pH 5.5): 4.75
    ACD/BCF (pH 5.5): 2414.76
    ACD/KOC (pH 5.5): 9184.54
    ACD/LogD (pH 7.4): 4.75
    ACD/BCF (pH 7.4): 2414.76
    ACD/KOC (pH 7.4): 9184.54
    Polar Surface Area: 81 Å2
    Polarizability: 44.5±0.5 10-24cm3
    Surface Tension: 47.5±3.0 dyne/cm
    Molar Volume: 338.4±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.77E-011  (Modified Grain method)
    Subcooled liquid VP: 1.07E-008 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):  0.6839
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1181 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.84E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.389E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -6.704  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.704
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0706
   Biowin2 (Non-Linear Model)     :   0.0022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9776  (months      )
   Biowin4 (Primary Survey Model) :   3.1811  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0422
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5734
 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):  1.43E-006 Pa (1.07E-008 mm Hg)
  Log Koa (Koawin est  ): 10.704
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1 
       Octanol/air (Koa) model:  0.0124 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.498 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.0965 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.176 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.990830 E-17 cm3/molecule-sec
      Half-Life =     1.157 Days (at 7E11 mol/cm3)
      Half-Life =     27.759 Hrs
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7612
      Log Koc:  3.882 

 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 = 2.378 (BCF = 239)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  4.84E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.532E+005  hours   (1.055E+004 days)
    Half-Life from Model Lake : 2.762E+006  hours   (1.151E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       0.0515          2.17         1000       
   Water     12.7            1.44e+003    1000       
   Soil      83.4            2.88e+003    1000       
   Sediment  3.81            1.3e+004     0          
     Persistence Time: 1.78e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement