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Search term: MF = 'C_{12}H_{8}O_{3}'
ChemSpider 2D Image | MFCD00030104 | C12H8O3

MFCD00030104

  • Molecular FormulaC12H8O3
  • Average mass200.190 Da
  • Monoisotopic mass200.047348 Da
  • ChemSpider ID125451

More details:

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

3,4-DIHYDRO-1,2-NAPHTHALENEDICARBOXYLIC ANHYDRIDE
3,4-Dihydronaphthalic Anhydride
37845-14-0 [RN]
4,5-Dihydronaphtho[1,2-c]furan-1,3-dion [German] [ACD/IUPAC Name]
4,5-Dihydronaphtho[1,2-c]furan-1,3-dione [ACD/IUPAC Name]
4,5-Dihydronaphto[1,2-c]furane-1,3-dione [French] [ACD/IUPAC Name]
MFCD00030104
Naphtho[1,2-c]furan-1,3-dione, 4,5-dihydro- [ACD/Index Name]
1H,3H,4H,5H-NAPHTHO[1,2-C]FURAN-1,3-DIONE
3,4 - Dihydro - 1,2 - naphthalenedicarboxylic anhydride
More...

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

AIDS125107 [DBID]
AIDS-125107 [DBID]
CCRIS 4693 [DBID]
NSC 61882 [DBID]
NSC61882 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 399.7±41.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.0±3.0 kJ/mol
Flash Point: 200.7±24.8 °C
Index of Refraction: 1.639
Molar Refractivity: 51.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.63
ACD/LogD (pH 5.5): 2.05
ACD/BCF (pH 5.5): 21.43
ACD/KOC (pH 5.5): 312.17
ACD/LogD (pH 7.4): 2.05
ACD/BCF (pH 7.4): 21.43
ACD/KOC (pH 7.4): 312.17
Polar Surface Area: 43 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 55.8±5.0 dyne/cm
Molar Volume: 144.2±5.0 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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000154  (Modified Grain method)
    Subcooled liquid VP: 0.000601 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):  16.02
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  772.56 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.532E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -5.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.281
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7069
   Biowin2 (Non-Linear Model)     :   0.6777
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6819  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4904  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1135
   Biowin6 (MITI Non-Linear Model):   0.0653
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2126
 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):  0.0801 Pa (0.000601 mm Hg)
  Log Koa (Koawin est  ): 9.281
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.74E-005 
       Octanol/air (Koa) model:  0.000469 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00135 
       Mackay model           :  0.00299 
       Octanol/air (Koa) model:  0.0361 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.3528 E-12 cm3/molecule-sec
      Half-Life =     0.236 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.830 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   163.799988 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.075 Min
   Fraction sorbed to airborne particulates (phi): 0.00217 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  81.71
      Log Koc:  1.912 

 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 = 2.398 (BCF = 249.8)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6184  hours   (257.7 days)
    Half-Life from Model Lake : 6.758E+004  hours   (2816 days)

 Removal In Wastewater Treatment:
    Total removal:              30.99  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00712         0.163        1000       
   Water     17              900          1000       
   Soil      78.7            1.8e+003     1000       
   Sediment  4.21            8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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