ChemSpider 2D Image | Methyl 4-chloro-2-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbonyl)amino]benzoate | C18H16ClNO5

Methyl 4-chloro-2-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbonyl)amino]benzoate

  • Molecular FormulaC18H16ClNO5
  • Average mass361.776 Da
  • Monoisotopic mass361.071686 Da
  • ChemSpider ID4095720

More details:

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

4-Chloro-2-[(3,4-dihydro-2H-1,5-benzodioxépin-7-ylcarbonyl)amino]benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-chloro-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)carbonyl]amino]-, methyl ester [ACD/Index Name]
Methyl 4-chloro-2-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbonyl)amino]benzoate [ACD/IUPAC Name]
Methyl-4-chlor-2-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbonyl)amino]benzoat [German] [ACD/IUPAC Name]
4-Chloro-2-[(3,4-dihydro-2H-benzo[b][1,4]dioxepine-7-carbonyl)-amino]-benzoic acid methyl ester
853891-22-2 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
methyl 2-(2H,3H,4H-benzo[b]1,4-dioxepin-7-ylcarbonylamino)-4-chlorobenzoate
methyl 4-chloro-2-(3,4-dihydro-2H-1,5-benzodioxepine-7-amido)benzoate
methyl 4-chloro-2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)benzoate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 447.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.6±3.0 kJ/mol
    Flash Point: 224.3±28.7 °C
    Index of Refraction: 1.619
    Molar Refractivity: 92.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.27
    ACD/LogD (pH 5.5): 4.53
    ACD/BCF (pH 5.5): 1617.69
    ACD/KOC (pH 5.5): 6894.84
    ACD/LogD (pH 7.4): 4.53
    ACD/BCF (pH 7.4): 1617.65
    ACD/KOC (pH 7.4): 6894.68
    Polar Surface Area: 74 Å2
    Polarizability: 36.8±0.5 10-24cm3
    Surface Tension: 55.6±3.0 dyne/cm
    Molar Volume: 264.8±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) =  2.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-010  (Modified Grain method)
    Subcooled liquid VP: 1.22E-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):  23.94
       log Kow used: 2.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2972.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.26E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.048E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.74  (KowWin est)
  Log Kaw used:  -11.592  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.332
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0825
   Biowin2 (Non-Linear Model)     :   0.0143
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2617  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5753  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2181
   Biowin6 (MITI Non-Linear Model):   0.0209
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4232
 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):  1.63E-006 Pa (1.22E-008 mm Hg)
  Log Koa (Koawin est  ): 14.332
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84 
       Octanol/air (Koa) model:  52.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.1945 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.616 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.185000 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.305 Hrs
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  25.33
      Log Koc:  1.404 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.276E-001  L/mol-sec
  Kb Half-Life at pH 8:      62.876  days   
  Kb Half-Life at pH 7:       1.721  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.411 (BCF = 25.78)
       log Kow used: 2.74 (estimated)

 Volatilization from Water:
    Henry LC:  6.26E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.779E+010  hours   (7.412E+008 days)
    Half-Life from Model Lake : 1.941E+011  hours   (8.086E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.00  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.89  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       5.25e-005       1            1000       
   Water     14.1            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  0.184           8.1e+003     0          
     Persistence Time: 1.72e+003 hr

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