ChemSpider 2D Image | 2,6-DICHLORO-N-HYDROXYBENZENECARBOXIMIDAMIDE | C7H6Cl2N2O

2,6-DICHLORO-N-HYDROXYBENZENECARBOXIMIDAMIDE

  • Molecular FormulaC7H6Cl2N2O
  • Average mass205.041 Da
  • Monoisotopic mass203.985718 Da
  • ChemSpider ID29634

More details:

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

2,6-Dichlor-N'-hydroxybenzolcarboximidamid [German] [ACD/IUPAC Name]
2,6-DICHLORO-N'-HYDROXYBENZENECARBOXIMIDAMIDE [ACD/IUPAC Name]
2,6-DICHLORO-N-HYDROXYBENZENECARBOXIMIDAMIDE
2,6-Dichloro-N'-hydroxybenzènecarboximidamide [French] [ACD/IUPAC Name]
23505-21-7 [RN]
Benzenecarboximidamide, 2,6-dichloro-N'-hydroxy- [ACD/Index Name]
Benzenecarboximidamide, 2,6-dichloro-N-hydroxy-
(2,6-dichlorophenyl)(hydroxyimino)methylamine
(Z)-2,6-dichloro-N'-hydroxybenzene-1-carboximidamide
2,6-Dichloro-N-hydroxy-benzamidine
More...

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

ZINC02015104 [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: 378.8±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.1±3.0 kJ/mol
Flash Point: 182.9±30.7 °C
Index of Refraction: 1.623
Molar Refractivity: 47.3±0.5 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.51
ACD/LogD (pH 5.5): 2.05
ACD/BCF (pH 5.5): 21.20
ACD/KOC (pH 5.5): 309.49
ACD/LogD (pH 7.4): 2.05
ACD/BCF (pH 7.4): 21.25
ACD/KOC (pH 7.4): 310.30
Polar Surface Area: 59 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 52.0±7.0 dyne/cm
Molar Volume: 134.1±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) =  1.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.5E-006  (Modified Grain method)
    Subcooled liquid VP: 1.79E-005 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):  1331
       log Kow used: 1.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1648.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Benzyl Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.094E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.75  (KowWin est)
  Log Kaw used:  -9.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.833
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2851
   Biowin2 (Non-Linear Model)     :   0.0192
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3328  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2212  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1391
   Biowin6 (MITI Non-Linear Model):   0.0301
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2548
 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):  0.00239 Pa (1.79E-005 mm Hg)
  Log Koa (Koawin est  ): 10.833
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00126 
       Octanol/air (Koa) model:  0.0167 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0434 
       Mackay model           :  0.0914 
       Octanol/air (Koa) model:  0.572 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.1576 E-12 cm3/molecule-sec
      Half-Life =     0.483 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.793 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0674 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3243
      Log Koc:  3.511 

 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 = 0.644 (BCF = 4.408)
       log Kow used: 1.75 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.15E+007  hours   (1.729E+006 days)
    Half-Life from Model Lake : 4.528E+008  hours   (1.887E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       0.000223        11.6         1000       
   Water     27.9            900          1000       
   Soil      72              1.8e+003     1000       
   Sediment  0.0838          8.1e+003     0          
     Persistence Time: 1.3e+003 hr

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