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Search term: MF = 'C_{7}H_{10}N_{4}S'
ChemSpider 2D Image | 4-(3-Picolyl)-3-thiosemicarbazide | C7H10N4S

4-(3-Picolyl)-3-thiosemicarbazide

  • Molecular FormulaC7H10N4S
  • Average mass182.246 Da
  • Monoisotopic mass182.062622 Da
  • ChemSpider ID589177

More details:

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

4-(3-Picolyl)-3-thiosemicarbazide
Hydrazinecarbothioamide, N-(3-pyridinylmethyl)- [ACD/Index Name]
MFCD00060531 [MDL number]
N-(3-Pyridinylmethyl)hydrazincarbothioamid [German] [ACD/IUPAC Name]
N-(3-Pyridinylmethyl)hydrazinecarbothioamide [ACD/IUPAC Name]
N-(3-Pyridinylméthyl)hydrazinecarbothioamide [French] [ACD/IUPAC Name]
N-(pyridin-3-ylmethyl)hydrazinecarbothioamide
[76609-47-7] [RN]
1-amino-3-(3-pyridinylmethyl)thiourea
1-amino-3-(pyridin-3-ylmethyl)thiourea
More...

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

MLS000374960 [DBID]
SMR000254314 [DBID]
ZINC00039603 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 354.7±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.0±3.0 kJ/mol
Flash Point: 168.3±28.4 °C
Index of Refraction: 1.653
Molar Refractivity: 51.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.54
ACD/LogD (pH 5.5): -0.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 16.35
ACD/LogD (pH 7.4): -0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 18.01
Polar Surface Area: 95 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 69.6±3.0 dyne/cm
Molar Volume: 141.8±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) =  -0.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.86E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000445 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):  1e+006
       log Kow used: -0.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.405E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.69  (KowWin est)
  Log Kaw used:  -11.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.514
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7164
   Biowin2 (Non-Linear Model)     :   0.8137
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5281  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7715  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1327
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5202
 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):  0.0593 Pa (0.000445 mm Hg)
  Log Koa (Koawin est  ): 10.514
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.06E-005 
       Octanol/air (Koa) model:  0.00802 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00182 
       Mackay model           :  0.00403 
       Octanol/air (Koa) model:  0.391 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.6056 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.947 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00293 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  313.9
      Log Koc:  2.497 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.166E+009  hours   (2.152E+008 days)
    Half-Life from Model Lake : 5.636E+010  hours   (2.348E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.15e-006       1.89         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

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