ChemSpider 2D Image | 3-[(3,5-Dichloro-4-hydroxyphenyl)amino]-4-(3-nitrophenyl)-1H-pyrrole-2,5-dione | C16H9Cl2N3O5

3-[(3,5-Dichloro-4-hydroxyphenyl)amino]-4-(3-nitrophenyl)-1H-pyrrole-2,5-dione

  • Molecular FormulaC16H9Cl2N3O5
  • Average mass394.166 Da
  • Monoisotopic mass392.991913 Da
  • ChemSpider ID5021953

More details:

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

1H-Pyrrole-2,5-dione, 3-[(3,5-dichloro-4-hydroxyphenyl)amino]-4-(3-nitrophenyl)- [ACD/Index Name]
3-[(3,5-Dichlor-4-hydroxyphenyl)amino]-4-(3-nitrophenyl)-1H-pyrrol-2,5-dion [German] [ACD/IUPAC Name]
3-[(3,5-Dichloro-4-hydroxyphenyl)amino]-4-(3-nitrophenyl)-1H-pyrrole-2,5-dione [ACD/IUPAC Name]
3-[(3,5-Dichloro-4-hydroxyphényl)amino]-4-(3-nitrophényl)-1H-pyrrole-2,5-dione [French] [ACD/IUPAC Name]
3-(3,5-dichloro-4-hydroxyphenylamino)-4-(3-nitrophenyl)-1H-pyrrole-2,5-dione
3-(3,5-Dichloro-4-hydroxy-phenylamino)-4-(3-nitro-phenyl)-pyrrole-2,5-dione
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL352222/
SB-358518

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

Density: 1.7±0.1 g/cm3
Boiling Point: 585.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.7±3.0 kJ/mol
Flash Point: 307.8±30.1 °C
Index of Refraction: 1.747
Molar Refractivity: 93.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.87
ACD/LogD (pH 5.5): 3.40
ACD/BCF (pH 5.5): 223.78
ACD/KOC (pH 5.5): 1651.43
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 34.17
ACD/KOC (pH 7.4): 252.13
Polar Surface Area: 124 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 86.2±3.0 dyne/cm
Molar Volume: 230.3±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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  683.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-017  (Modified Grain method)
    Subcooled liquid VP: 2.42E-014 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):  1.358
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  126.14 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.288E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -17.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.719
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2279
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6667  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7713  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6799
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9522
 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):  3.23E-012 Pa (2.42E-014 mm Hg)
  Log Koa (Koawin est  ): 20.719
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.3E+005 
       Octanol/air (Koa) model:  1.29E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.4866 E-12 cm3/molecule-sec
      Half-Life =     0.375 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.506 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9869
      Log Koc:  3.994 

 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 = 1.604 (BCF = 40.2)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.698E+015  hours   (3.208E+014 days)
    Half-Life from Model Lake : 8.398E+016  hours   (3.499E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              13.26  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.08  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       2.24e-005       5.34         1000       
   Water     4.79            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.536           3.89e+004    0          
     Persistence Time: 7.59e+003 hr

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