Methyl 2-chloro-5-(1,7-dimethyl-3,5-dioxo-10-oxa-4-azatricyclo[5.2.1.0^2,6]dec-8-en-4-yl)benzoate

Molecular FormulaC₁₈H₁₆ClNO₅
Average mass361.776 Da
Monoisotopic mass361.071686 Da
ChemSpider ID2136375

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Names and Synonyms
Database ID(s)

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

2-Chloro-5-(1,7-diméthyl-3,5-dioxo-10-oxa-4-azatricyclo[5.2.1.0^2,6]déc-8-én-4-yl)benzoate de méthyle [French] [ACD/IUPAC Name]

Benzoic acid, 2-chloro-5-(1,3,3a,4,7,7a-hexahydro-4,7-dimethyl-1,3-dioxo-4,7-epoxy-2H-isoindol-2-yl)-, methyl ester [ACD/Index Name]

Methyl 2-chloro-5-(1,7-dimethyl-3,5-dioxo-10-oxa-4-azatricyclo[5.2.1.0^2,6]dec-8-en-4-yl)benzoate [ACD/IUPAC Name]

Methyl-2-chlor-5-(1,7-dimethyl-3,5-dioxo-10-oxa-4-azatricyclo[5.2.1.0^2,6]dec-8-en-4-yl)benzoat [German] [ACD/IUPAC Name]

352563-17-8 [RN]

ATODAEUNOWKXRM-UHFFFAOYSA-N

methyl 2-chloro-5-(4,7-dimethyl-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-epoxyisoindol-2-yl)benzoate

methyl 2-chloro-5-(4,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydro-1H-4,7-epoxyisoindol-2(3H)-yl)benzoate

noname

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

AH-487/37146012 [DBID]

BAS 00732146 [DBID]

ChemDiv1_001800 [DBID]

EU-0003712 [DBID]

MLS000107828 [DBID]

SMR000103792 [DBID]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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

Density:	1.4±0.1 g/cm³
Boiling Point:	574.1±50.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization:	86.0±3.0 kJ/mol
Flash Point:	301.0±30.1 °C
Index of Refraction:	1.621
Molar Refractivity:	88.4±0.3 cm³
#H bond acceptors:	6
#H bond donors:	0
#Freely Rotating Bonds:	3
#Rule of 5 Violations:	0

ACD/LogP:	2.23
ACD/LogD (pH 5.5):	2.94
ACD/BCF (pH 5.5):	100.50
ACD/KOC (pH 5.5):	943.55
ACD/LogD (pH 7.4):	2.94
ACD/BCF (pH 7.4):	100.50
ACD/KOC (pH 7.4):	943.55
Polar Surface Area:	73 Å²
Polarizability:	35.0±0.5 10^-24cm³
Surface Tension:	56.8±3.0 dyne/cm
Molar Volume:	251.4±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) =  0.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.21E-011  (Modified Grain method)
    Subcooled liquid VP: 6.97E-009 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):  1018
       log Kow used: 0.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.684 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.47E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.436E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.83  (KowWin est)
  Log Kaw used:  -10.578  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.408
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1482
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9004  (months      )
   Biowin4 (Primary Survey Model) :   3.0728  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1856
   Biowin6 (MITI Non-Linear Model):   0.0083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9132
 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):  9.29E-007 Pa (6.97E-009 mm Hg)
  Log Koa (Koawin est  ): 11.408
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.23 
       Octanol/air (Koa) model:  0.0628 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.834 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.6413 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.720 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  75.93
      Log Koc:  1.880 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.790E-001  L/mol-sec
  Kb Half-Life at pH 8:      44.821  days   
  Kb Half-Life at pH 7:       1.227  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.83 (estimated)

 Volatilization from Water:
    Henry LC:  6.47E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.721E+009  hours   (7.172E+007 days)
    Half-Life from Model Lake : 1.878E+010  hours   (7.824E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.00132         3.37         1000       
   Water     45.1            1.44e+003    1000       
   Soil      54.8            2.88e+003    1000       
   Sediment  0.0936          1.3e+004     0          
     Persistence Time: 1.25e+003 hr

Click to predict properties on the Chemicalize site

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Methyl 2-chloro-5-(1,7-dimethyl-3,5-dioxo-10-oxa-4-azatricyclo[5.2.1.0^2,6]dec-8-en-4-yl)benzoate

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Methyl 2-chloro-5-(1,7-dimethyl-3,5-dioxo-10-oxa-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate

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Methyl 2-chloro-5-(1,7-dimethyl-3,5-dioxo-10-oxa-4-azatricyclo[5.2.1.0^2,6]dec-8-en-4-yl)benzoate