ChemSpider 2D Image | MFCD01043076 | C13H8Cl2N2O4

MFCD01043076

  • Molecular FormulaC13H8Cl2N2O4
  • Average mass327.120 Da
  • Monoisotopic mass325.986115 Da
  • ChemSpider ID12552702

  • Double-bond stereo - Double-bond stereo

More details:

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

2,4-Dichlor-6-{(E)-[(2-hydroxy-4-nitrophenyl)imino]methyl}phenol [German] [ACD/IUPAC Name]
2,4-dichloro-6-[(E)-[(2-hydroxy-4-nitrophenyl)imino]methyl]phenol
2,4-Dichloro-6-{(E)-[(2-hydroxy-4-nitrophenyl)imino]methyl}phenol [ACD/IUPAC Name]
2,4-Dichloro-6-{(E)-[(2-hydroxy-4-nitrophényl)imino]méthyl}phénol [French] [ACD/IUPAC Name]
MFCD01043076
Phenol, 2,4-dichloro-6-[(E)-[(2-hydroxy-4-nitrophenyl)imino]methyl]- [ACD/Index Name]
(E)-2,4-dichloro-6-(((2-hydroxy-4-nitrophenyl)imino)methyl)phenol
2,4-Dichloro-6-[(2-hydroxy-4-nitro-phenylimino)-methyl]-phenol
2,4-dichloro-6-{[(2-hydroxy-4-nitrophenyl)imino]methyl}phenol [ACD/IUPAC Name]
2-[(1E)-2-(2-hydroxy-4-nitrophenyl)-2-azavinyl]-4,6-dichlorophenol
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 551.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 86.3±3.0 kJ/mol
    Flash Point: 287.3±30.1 °C
    Index of Refraction: 1.661
    Molar Refractivity: 77.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.29
    ACD/LogD (pH 5.5): 4.64
    ACD/BCF (pH 5.5): 1832.19
    ACD/KOC (pH 5.5): 6903.91
    ACD/LogD (pH 7.4): 2.95
    ACD/BCF (pH 7.4): 37.45
    ACD/KOC (pH 7.4): 141.10
    Polar Surface Area: 99 Å2
    Polarizability: 30.5±0.5 10-24cm3
    Surface Tension: 60.7±7.0 dyne/cm
    Molar Volume: 208.2±7.0 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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-010  (Modified Grain method)
    Subcooled liquid VP: 7.54E-009 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):  14.35
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  322.03 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.31E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.719E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -13.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.955
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1535
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0062  (months      )
   Biowin4 (Primary Survey Model) :   3.0161  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2765
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4651
 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):  1.01E-006 Pa (7.54E-009 mm Hg)
  Log Koa (Koawin est  ): 16.955
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.98 
       Octanol/air (Koa) model:  2.21E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.9904 E-12 cm3/molecule-sec
      Half-Life =     1.530 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.361 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.758E+005
      Log Koc:  5.245 

 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 = 1.923 (BCF = 83.67)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  2.31E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.584E+011  hours   (1.91E+010 days)
    Half-Life from Model Lake : 5.001E+012  hours   (2.084E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              26.97  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.68  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       1.66e-006       36.7         1000       
   Water     8.58            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  2.17            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

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