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Search term: MF = 'C_{8}H_{8}ClN_{3}S'
ChemSpider 2D Image | 2-(3-chlorobenzylidene)hydrazine-1-carbothioamide | C8H8ClN3S

2-(3-chlorobenzylidene)hydrazine-1-carbothioamide

  • Molecular FormulaC8H8ClN3S
  • Average mass213.687 Da
  • Monoisotopic mass213.012741 Da
  • ChemSpider ID4654828

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-(3-Chlorbenzyliden)hydrazincarbothioamid [German] [ACD/IUPAC Name]
(2E)-2-(3-Chlorobenzylidene)hydrazinecarbothioamide [ACD/IUPAC Name]
(2E)-2-(3-Chlorobenzylidène)hydrazinecarbothioamide [French] [ACD/IUPAC Name]
2-(3-chlorobenzylidene)hydrazine-1-carbothioamide
Hydrazinecarbothioamide, 2-[(3-chlorophenyl)methylene]-, (2E)- [ACD/Index Name]
(E)-2-(3-chlorobenzylidene)hydrazinecarbothioamide
[(E)-(3-chlorophenyl)methylideneamino]thiourea
[(E)-[(3-chlorophenyl)methylidene]amino]thiourea
{[(1E)-2-(3-chlorophenyl)-1-azavinyl]amino}aminomethane-1-thione
1334179-99-5 [RN]
More...

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

A3989/0169938 [DBID]
ZINC05453795 [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: 355.8±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.1±3.0 kJ/mol
Flash Point: 169.0±28.4 °C
Index of Refraction: 1.643
Molar Refractivity: 56.8±0.5 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.65
ACD/LogD (pH 5.5): 2.73
ACD/BCF (pH 5.5): 70.07
ACD/KOC (pH 5.5): 728.89
ACD/LogD (pH 7.4): 2.73
ACD/BCF (pH 7.4): 70.03
ACD/KOC (pH 7.4): 728.38
Polar Surface Area: 83 Å2
Polarizability: 22.5±0.5 10-24cm3
Surface Tension: 47.7±7.0 dyne/cm
Molar Volume: 157.0±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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.07E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000273 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):  212
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  100.51 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.53E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.398E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -5.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.615
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6735
   Biowin2 (Non-Linear Model)     :   0.6570
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4661  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5795  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2323
   Biowin6 (MITI Non-Linear Model):   0.0968
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4827
 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):  0.0364 Pa (0.000273 mm Hg)
  Log Koa (Koawin est  ): 8.615
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.24E-005 
       Octanol/air (Koa) model:  0.000101 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00297 
       Mackay model           :  0.00655 
       Octanol/air (Koa) model:  0.00803 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.1942 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.439 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00476 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  645.8
      Log Koc:  2.810 

 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 = 1.323 (BCF = 21.04)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  2.53E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.383E+004  hours   (1410 days)
    Half-Life from Model Lake : 3.692E+005  hours   (1.538E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.53  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  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       0.0821          2.88         1000       
   Water     19.1            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  0.2             8.1e+003     0          
     Persistence Time: 1.17e+003 hr

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