ChemSpider 2D Image | niclofolan | C12H6Cl2N2O6

niclofolan

  • Molecular FormulaC12H6Cl2N2O6
  • Average mass345.092 Da
  • Monoisotopic mass343.960297 Da
  • ChemSpider ID4447636

More details:

Featured data source
The Merck Index Online

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

(1,1'-Biphenyl)-2,2'-diol, 5,5'-dichloro-3,3'-dinitro-
[1,1'-Biphenyl]-2,2'-diol, 5,5'-dichloro-3,3'-dinitro- [ACD/Index Name]
10331-57-4 [RN]
233-720-0 [EINECS]
5,5'-Dichlor-3,3'-dinitro-2,2'-biphenyldiol [German] [ACD/IUPAC Name]
5,5'-Dichloro-3,3'-dinitro[1,1'-biphenyl]-2,2'-diol
5,5'-Dichloro-3,3'-dinitro-2,2'-biphenyldiol [ACD/IUPAC Name]
5,5'-Dichloro-3,3'-dinitro-2,2'-biphényldiol [French] [ACD/IUPAC Name]
5,5'-Dichloro-3,3'-dinitrobiphenyl-2,2'-diol
82KFT81F6W
More...

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

2566 [DBID]
BAY 9015 [DBID]
Bayer 9015 [DBID]
BRN 2019644 [DBID]
ME 3625 [DBID]
UNII:82KFT81F6W [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 424.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.6±3.0 kJ/mol
Flash Point: 210.8±28.7 °C
Index of Refraction: 1.706
Molar Refractivity: 77.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.97
ACD/LogD (pH 5.5): 2.73
ACD/BCF (pH 5.5): 29.74
ACD/KOC (pH 5.5): 144.09
ACD/LogD (pH 7.4): 0.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 132 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 78.8±3.0 dyne/cm
Molar Volume: 199.2±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) =  4.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.56E-012  (Modified Grain method)
    Subcooled liquid VP: 4.69E-010 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):  0.4541
       log Kow used: 4.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.096632 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.83E-010  atm-m3/mole
   Group Method:   3.22E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.560E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.88  (KowWin est)
  Log Kaw used:  -7.805  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.685
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1600
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7969  (months      )
   Biowin4 (Primary Survey Model) :   2.8818  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5160
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6169
 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):  6.25E-008 Pa (4.69E-010 mm Hg)
  Log Koa (Koawin est  ): 12.685
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  48 
       Octanol/air (Koa) model:  1.19 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4304 E-12 cm3/molecule-sec
      Half-Life =    24.850 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  6.211E+004
      Log Koc:  4.793 

 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 = 2.655 (BCF = 451.7)
       log Kow used: 4.88 (estimated)

 Volatilization from Water:
    Henry LC:  3.83E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.84E+006  hours   (1.183E+005 days)
    Half-Life from Model Lake : 3.098E+007  hours   (1.291E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              73.54  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.89  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       0.252           596          1000       
   Water     7.14            1.44e+003    1000       
   Soil      75.9            2.88e+003    1000       
   Sediment  16.7            1.3e+004     0          
     Persistence Time: 3.04e+003 hr

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