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Search term: SUVMTDKQDXNCAK-UHFFFAOYSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | [4-(2-Chloro-5-nitrophenyl)-3,5-dioxo-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-1-yl]methylene diacetate | C19H15ClN2O9

[4-(2-Chloro-5-nitrophenyl)-3,5-dioxo-10-oxa-4-azatricyclo[5.2.1.02,6]dec-8-en-1-yl]methylene diacetate

  • Molecular FormulaC19H15ClN2O9
  • Average mass450.783 Da
  • Monoisotopic mass450.046600 Da
  • ChemSpider ID5047817

More details:






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

[4-(2-Chlor-5-nitrophenyl)-3,5-dioxo-10-oxa-4-azatricyclo[5.2.1.02,6]dec-8-en-1-yl]methylen-diacetat [German] [ACD/IUPAC Name]
[4-(2-Chloro-5-nitrophenyl)-3,5-dioxo-10-oxa-4-azatricyclo[5.2.1.02,6]dec-8-en-1-yl]methylene diacetate [ACD/IUPAC Name]
4,7-Epoxy-1H-isoindole-1,3(2H)-dione, 4-[bis(acetyloxy)methyl]-2-(2-chloro-5-nitrophenyl)-3a,4,7,7a-tetrahydro- [ACD/Index Name]
Diacétate de [4-(2-chloro-5-nitrophényl)-3,5-dioxo-10-oxa-4-azatricyclo[5.2.1.02,6]déc-8-én-1-yl]méthylène [French] [ACD/IUPAC Name]
[2-(2-chloro-5-nitrophenyl)-1,3-dioxo-1,2,3,3a,7,7a-hexahydro-4H-4,7-epoxyisoindol-4-yl]methanediyl diacetate
noname

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

CDS1_001754 [DBID]
ChemDiv1_008154 [DBID]
DivK1c_002794 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 678.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.6±3.0 kJ/mol
Flash Point: 364.2±31.5 °C
Index of Refraction: 1.629
Molar Refractivity: 100.5±0.3 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 1.36
ACD/LogD (pH 5.5): 1.78
ACD/BCF (pH 5.5): 13.34
ACD/KOC (pH 5.5): 222.36
ACD/LogD (pH 7.4): 1.78
ACD/BCF (pH 7.4): 13.34
ACD/KOC (pH 7.4): 222.36
Polar Surface Area: 145 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 68.8±3.0 dyne/cm
Molar Volume: 282.7±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) =  -0.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-013  (Modified Grain method)
    Subcooled liquid VP: 7.7E-011 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):  87.83
       log Kow used: -0.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56.103 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 :   1.69E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.445E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.56  (KowWin est)
  Log Kaw used:  -16.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.601
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1375
   Biowin2 (Non-Linear Model)     :   0.0073
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8864  (months      )
   Biowin4 (Primary Survey Model) :   3.2184  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0293
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6680
 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):  1.03E-008 Pa (7.7E-011 mm Hg)
  Log Koa (Koawin est  ): 15.601
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  292 
       Octanol/air (Koa) model:  979 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.0814 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.233 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.42
      Log Koc:  1.454 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.611E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.914  years  
  Kb Half-Life at pH 7:      39.144  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.356E+014  hours   (3.065E+013 days)
    Half-Life from Model Lake : 8.024E+015  hours   (3.343E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.01e-007       2.24         1000       
   Water     49.3            1.44e+003    1000       
   Soil      50.6            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr




                    

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