ChemSpider 2D Image | 3,4,5,6-Tetrahydrophthalic acid anhydride | C8H8O3

3,4,5,6-Tetrahydrophthalic acid anhydride

  • Molecular FormulaC8H8O3
  • Average mass152.147 Da
  • Monoisotopic mass152.047348 Da
  • ChemSpider ID11965

More details:

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

1,3-Isobenzofurandione, 4,5,6,7-tetrahydro- [ACD/Index Name]
136335 [Beilstein]
1-Cyclohexene-1,2-dicarboxylic anhydride
219-374-3 [EINECS]
2426-02-0 [RN]
3,4,5,6-Tetrahydrophthalic acid anhydride
3,4,5,6-Tetrahydrophthalic anhydride
3,4,5,6-Tetrahydrophthalic anhydride;; 1-Cyclohexenedicarboxylic anhydride; 3,4,5,6-THPA; TMMA
4,5,6,7-Tetrahydro-1,3-isobenzofurandione
4,5,6,7-Tetrahydro-2-benzofuran-1,3-dion [German] [ACD/IUPAC Name]
More...

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

01D3M89A2W [DBID]
CCRIS 4693 [DBID]
NSC 11211 [DBID]
NSC 61333 [DBID]
NSC11211 [DBID]
NSC61333 [DBID]
T14001_ALDRICH [DBID]
UNII:01D3M89A2W [DBID]
UNII-01D3M89A2W [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 302.3±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.2±3.0 kJ/mol
Flash Point: 146.1±16.5 °C
Index of Refraction: 1.534
Molar Refractivity: 36.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.25
ACD/LogD (pH 5.5): 1.09
ACD/BCF (pH 5.5): 3.93
ACD/KOC (pH 5.5): 92.70
ACD/LogD (pH 7.4): 1.09
ACD/BCF (pH 7.4): 3.93
ACD/KOC (pH 7.4): 92.70
Polar Surface Area: 43 Å2
Polarizability: 14.4±0.5 10-24cm3
Surface Tension: 44.3±5.0 dyne/cm
Molar Volume: 117.1±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  243.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  18.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0129  (Modified Grain method)
    MP  (exp database):  74 deg C
    Subcooled liquid VP: 0.0376 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):  126.7
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33919 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.50E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.038E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -3.513  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.753
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6751
   Biowin2 (Non-Linear Model)     :   0.7002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8629  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6282  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3384
   Biowin6 (MITI Non-Linear Model):   0.2848
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3560
 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):  5.01 Pa (0.0376 mm Hg)
  Log Koa (Koawin est  ): 6.753
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.98E-007 
       Octanol/air (Koa) model:  1.39E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.16E-005 
       Mackay model           :  4.79E-005 
       Octanol/air (Koa) model:  0.000111 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.6237 E-12 cm3/molecule-sec
      Half-Life =     0.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.942 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 3.47E-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 = 1.796 (BCF = 62.46)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  7.5E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      97.55  hours   (4.065 days)
    Half-Life from Model Lake :       1168  hours   (48.65 days)

 Removal In Wastewater Treatment:
    Total removal:               8.71  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.17  percent
    Total to Air:                0.39  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0319          0.295        1000       
   Water     24.7            360          1000       
   Soil      74.6            720          1000       
   Sediment  0.653           3.24e+003    0          
     Persistence Time: 455 hr

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