ChemSpider 2D Image | (1R,2R,6S,7S)-1-Methyl-4,10-dioxatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione | C9H8O4

(1R,2R,6S,7S)-1-Methyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

  • Molecular FormulaC9H8O4
  • Average mass180.157 Da
  • Monoisotopic mass180.042252 Da
  • ChemSpider ID4645202
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(1R,2R,6S,7S)-1-Methyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3,5-dion [German] [ACD/IUPAC Name]
(1R,2R,6S,7S)-1-Methyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione [ACD/IUPAC Name]
(1R,2R,6S,7S)-1-Méthyl-4,10-dioxatricyclo[5.2.1.02,6]déc-8-ène-3,5-dione [French] [ACD/IUPAC Name]
4,7-Epoxyisobenzofuran-1,3-dione, 3a,4,7,7a-tetrahydro-4-methyl-, (3aR,4R,7S,7aS)- [ACD/Index Name]
(3aR,4R,7S,7aS)-4-methyl-3a,4,7,7a-tetrahydro-4,7-epoxy-2-benzofuran-1,3-dione
(3aR,4R,7S,7aS)-4-methyl-3a,4,7,7a-tetrahydro-4,7-epoxy-2-benzofuran-1,3-dione (en)
(3aR,4R,7S,7aS)-4-methyl-3a,4,7,7a-tetrahydro-4,7-epoxyisobenzofuran-1,3-dione
6766-45-6 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI)
c9h8o4
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 345.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.9±3.0 kJ/mol
Flash Point: 157.3±27.9 °C
Index of Refraction: 1.578
Molar Refractivity: 40.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.29
ACD/LogD (pH 5.5): -0.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 20.59
ACD/LogD (pH 7.4): -0.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 20.59
Polar Surface Area: 53 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 53.0±3.0 dyne/cm
Molar Volume: 122.6±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) =  0.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  261.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  47.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00925  (Modified Grain method)
    Subcooled liquid VP: 0.015 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):  1.851e+004
       log Kow used: 0.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52189 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.185E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.55  (KowWin est)
  Log Kaw used:  -6.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.849
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1305
   Biowin2 (Non-Linear Model)     :   0.0090
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5802  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4246  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2954
   Biowin6 (MITI Non-Linear Model):   0.0632
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1363
 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):  2 Pa (0.015 mm Hg)
  Log Koa (Koawin est  ): 6.849
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.5E-006 
       Octanol/air (Koa) model:  1.73E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.42E-005 
       Mackay model           :  0.00012 
       Octanol/air (Koa) model:  0.000139 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.2712 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.997 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): 8.71E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.389E+004  hours   (2662 days)
    Half-Life from Model Lake : 6.971E+005  hours   (2.905E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.105           3.43         1000       
   Water     47.1            900          1000       
   Soil      52.7            1.8e+003     1000       
   Sediment  0.0937          8.1e+003     0          
     Persistence Time: 794 hr




                    

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