ChemSpider 2D Image | 3,4,5,6-Tetrachlorophthalimide | C8HCl4NO2

3,4,5,6-Tetrachlorophthalimide

  • Molecular FormulaC8HCl4NO2
  • Average mass284.911 Da
  • Monoisotopic mass282.876129 Da
  • ChemSpider ID66694

More details:






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

1571-13-7 [RN]
1H-Isoindole-1,3(2H)-dione, 4,5,6,7-tetrachloro- [ACD/Index Name]
216-386-0 [EINECS]
3,4,5,6-Tetrachlorophthalimide
4,5,6,7-Tetrachlor-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
4,5,6,7-Tetrachloro-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
4,5,6,7-Tétrachloro-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
4,5,6,7-Tetrachloroisoindole-1,3-dione
MFCD00005883 [MDL number]
[1571-13-7]
More...

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

Q8JA407327 [DBID]
135550_ALDRICH [DBID]
NSC 72066 [DBID]
NSC72066 [DBID]
UNII:Q8JA407327 [DBID]
UNII-Q8JA407327 [DBID]
ZINC00388224 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.655
Molar Refractivity: 57.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.11
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 108.35
ACD/KOC (pH 5.5): 884.48
ACD/LogD (pH 7.4): 1.74
ACD/BCF (pH 7.4): 5.45
ACD/KOC (pH 7.4): 44.53
Polar Surface Area: 46 Å2
Polarizability: 22.6±0.5 10-24cm3
Surface Tension: 64.1±3.0 dyne/cm
Molar Volume: 155.4±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.93E-010  (Modified Grain method)
    Subcooled liquid VP: 2.87E-008 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):  7.355
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.467 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.493E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -6.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.780
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1178
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7431  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7753  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1108
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7730
 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):  3.83E-006 Pa (2.87E-008 mm Hg)
  Log Koa (Koawin est  ): 10.780
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.784 
       Octanol/air (Koa) model:  0.0148 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.966 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  0.542 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.5316 E-12 cm3/molecule-sec
      Half-Life =     1.934 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.203 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  82.69
      Log Koc:  1.917 

 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 = 2.284 (BCF = 192.5)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.209E+005  hours   (1.337E+004 days)
    Half-Life from Model Lake :   3.5E+006  hours   (1.459E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       0.0682          46.4         1000       
   Water     4.76            4.32e+003    1000       
   Soil      93.7            8.64e+003    1000       
   Sediment  1.48            3.89e+004    0          
     Persistence Time: 6.76e+003 hr




                    

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