ChemSpider 2D Image | 3,4-DICHLOROMALEIMIDE | C4HCl2NO2

3,4-DICHLOROMALEIMIDE

  • Molecular FormulaC4HCl2NO2
  • Average mass165.962 Da
  • Monoisotopic mass164.938431 Da
  • ChemSpider ID13857

More details:

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

1193-54-0 [RN]
1H-Pyrrole-2,5-dione, 3,4-dichloro- [ACD/Index Name]
3,4-Dichlor-1H-pyrrol-2,5-dion [German] [ACD/IUPAC Name]
3,4-Dichloro-1H-pyrrole-2,5-dione [ACD/IUPAC Name]
3,4-Dichloro-1H-pyrrole-2,5-dione [French] [ACD/IUPAC Name]
3,4-DICHLORO-2,5-DIHYDRO-1H-PYRROLE-2,5-DIONE
3,4-DICHLOROMALEIMIDE
15256-10-7 [RN]
1H-Pyrrole-2,5-dione,3,4-dichloro-
1-propyl-3-[3-(propylcarbamoylamino)phenyl]urea;4-Hydroxycarbazole
More...

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

6G6K57D4OT [DBID]
AIDS018375 [DBID]
AIDS-018375 [DBID]
BRN 0120989 [DBID]
CCRIS 7521 [DBID]
UNII:6G6K57D4OT [DBID]
UNII-6G6K57D4OT [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 232.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.0±3.0 kJ/mol
Flash Point: 94.6±27.3 °C
Index of Refraction: 1.581
Molar Refractivity: 31.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.27
ACD/LogD (pH 5.5): -0.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.64
ACD/LogD (pH 7.4): -1.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 46 Å2
Polarizability: 12.5±0.5 10-24cm3
Surface Tension: 54.7±5.0 dyne/cm
Molar Volume: 94.6±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) =  0.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.94E-007  (Modified Grain method)
    Subcooled liquid VP: 8.32E-006 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):  1.184e+004
       log Kow used: 0.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6485e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.28E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.422E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.86  (KowWin est)
  Log Kaw used:  -6.873  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.733
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4458
   Biowin2 (Non-Linear Model)     :   0.0451
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4861  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4071  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2206
   Biowin6 (MITI Non-Linear Model):   0.0281
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8068
 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):  0.00111 Pa (8.32E-006 mm Hg)
  Log Koa (Koawin est  ): 7.733
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0027 
       Octanol/air (Koa) model:  1.33E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.089 
       Mackay model           :  0.178 
       Octanol/air (Koa) model:  0.00106 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.0942 E-12 cm3/molecule-sec
      Half-Life =     1.755 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.061 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003579 E-17 cm3/molecule-sec
      Half-Life =   320.239 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.133 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.67
      Log Koc:  1.195 

 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: 0.86 (estimated)

 Volatilization from Water:
    Henry LC:  3.28E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   2.3E+005  hours   (9581 days)
    Half-Life from Model Lake : 2.509E+006  hours   (1.045E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.0477          41.9         1000       
   Water     42.2            900          1000       
   Soil      57.6            1.8e+003     1000       
   Sediment  0.0869          8.1e+003     0          
     Persistence Time: 1.02e+003 hr

Click to predict properties on the Chemicalize site


Advertisement