ChemSpider 2D Image | 3,4-Dichloro-1-(2,4-dimethoxybenzyl)-1H-pyrrole-2,5-dione | C13H11Cl2NO4

3,4-Dichloro-1-(2,4-dimethoxybenzyl)-1H-pyrrole-2,5-dione

  • Molecular FormulaC13H11Cl2NO4
  • Average mass316.137 Da
  • Monoisotopic mass315.006500 Da
  • ChemSpider ID314250

More details:

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

1H-Pyrrole-2,5-dione, 3,4-dichloro-1-[(2,4-dimethoxyphenyl)methyl]- [ACD/Index Name]
3,4-Dichlor-1-(2,4-dimethoxybenzyl)-1H-pyrrol-2,5-dion [German] [ACD/IUPAC Name]
3,4-Dichloro-1-(2,4-dimethoxybenzyl)-1H-pyrrole-2,5-dione [ACD/IUPAC Name]
3,4-Dichloro-1-(2,4-diméthoxybenzyl)-1H-pyrrole-2,5-dione [French] [ACD/IUPAC Name]
3,4-dichloro-1-[(2,4-dimethoxyphenyl)methyl]-2,5-dihydro-1H-pyrrole-2,5-dione
342416-30-2 [RN]
IRES-C11

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

NSC603707 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 415.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.9±3.0 kJ/mol
Flash Point: 205.3±28.7 °C
Index of Refraction: 1.605
Molar Refractivity: 73.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.16
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 48.49
ACD/KOC (pH 5.5): 560.03
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 48.49
ACD/KOC (pH 7.4): 560.03
Polar Surface Area: 56 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 56.0±5.0 dyne/cm
Molar Volume: 214.3±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) =  2.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-009  (Modified Grain method)
    Subcooled liquid VP: 9.37E-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):  30.4
       log Kow used: 2.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  82.132 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 :   2.03E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.697E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.94  (KowWin est)
  Log Kaw used:  -10.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.021
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6381
   Biowin2 (Non-Linear Model)     :   0.3341
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0379  (months      )
   Biowin4 (Primary Survey Model) :   3.3446  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1340
   Biowin6 (MITI Non-Linear Model):   0.0070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7100
 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):  1.25E-005 Pa (9.37E-008 mm Hg)
  Log Koa (Koawin est  ): 13.021
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.24 
       Octanol/air (Koa) model:  2.58 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.897 
       Mackay model           :  0.951 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 221.0828 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.581 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): 0.924 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  213.5
      Log Koc:  2.329 

 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 = 1.564 (BCF = 36.69)
       log Kow used: 2.94 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.128E+008  hours   (2.137E+007 days)
    Half-Life from Model Lake : 5.594E+009  hours   (2.331E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.21  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.09  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       0.000142        1.16         1000       
   Water     11              1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  0.24            1.3e+004     0          
     Persistence Time: 2.65e+003 hr

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