ChemSpider 2D Image | N-(2,4-Dichlorobenzyl)-2-(3-pyridinylcarbonyl)hydrazinecarbothioamide | C14H12Cl2N4OS

N-(2,4-Dichlorobenzyl)-2-(3-pyridinylcarbonyl)hydrazinecarbothioamide

  • Molecular FormulaC14H12Cl2N4OS
  • Average mass355.242 Da
  • Monoisotopic mass354.010895 Da
  • ChemSpider ID2007609

More details:

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

3-Pyridinecarboxylic acid, 2-[[[(2,4-dichlorophenyl)methyl]amino]thioxomethyl]hydrazide [ACD/Index Name]
N-(2,4-Dichlorbenzyl)-2-(3-pyridinylcarbonyl)hydrazincarbothioamid [German] [ACD/IUPAC Name]
N-(2,4-Dichlorobenzyl)-2-(3-pyridinylcarbonyl)hydrazinecarbothioamide [ACD/IUPAC Name]
N-(2,4-Dichlorobenzyl)-2-(3-pyridinylcarbonyl)hydrazinecarbothioamide [French] [ACD/IUPAC Name]
1-[(2,4-DICHLOROPHENYL)METHYL]-3-(PYRIDINE-3-CARBONYLAMINO)THIOUREA

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

ZINC01041903 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.662
Molar Refractivity: 91.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.79
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 50.55
ACD/KOC (pH 5.5): 576.02
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 40.46
ACD/KOC (pH 7.4): 461.06
Polar Surface Area: 98 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 65.0±3.0 dyne/cm
Molar Volume: 246.7±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.99E-011  (Modified Grain method)
    Subcooled liquid VP: 5.59E-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):  47.17
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1190.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.39E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.954E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -14.657  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.097
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2692
   Biowin2 (Non-Linear Model)     :   0.0066
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7325  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1912  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6104
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5706
 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):  7.45E-007 Pa (5.59E-009 mm Hg)
  Log Koa (Koawin est  ): 17.097
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.03 
       Octanol/air (Koa) model:  3.07E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.6990 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.906 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6504
      Log Koc:  3.813 

 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 = 1.181 (BCF = 15.19)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  5.39E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.047E+013  hours   (8.531E+011 days)
    Half-Life from Model Lake : 2.233E+014  hours   (9.306E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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       3.89e-008       1.81         1000       
   Water     13.3            4.32e+003    1000       
   Soil      86.6            8.64e+003    1000       
   Sediment  0.107           3.89e+004    0          
     Persistence Time: 4.48e+003 hr

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