ChemSpider 2D Image | 1-(2-Pyridinyl)-3-(3-pyridinyl)thiourea | C11H10N4S

1-(2-Pyridinyl)-3-(3-pyridinyl)thiourea

  • Molecular FormulaC11H10N4S
  • Average mass230.289 Da
  • Monoisotopic mass230.062622 Da
  • ChemSpider ID2047197

More details:

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

1-(2-Pyridinyl)-3-(3-pyridinyl)thioharnstoff [German] [ACD/IUPAC Name]
1-(2-Pyridinyl)-3-(3-pyridinyl)thiourea [ACD/IUPAC Name]
1-(2-Pyridinyl)-3-(3-pyridinyl)thiourée [French] [ACD/IUPAC Name]
Thiourea, N-2-pyridinyl-N'-3-pyridinyl- [ACD/Index Name]
1-(pyridin-2-yl)-3-(pyridin-3-yl)thiourea
3-(pyridin-2-yl)-1-(pyridin-3-yl)thiourea
41524-37-2 [RN]
MFCD00232610 [MDL number]
n-(2-pyridinyl)-n-(3-pyridinyl)thiourea
N-(2-pyridinyl)-N'-(3-pyridinyl)thiourea

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

ZINC03133774 [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: 395.1±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.5±3.0 kJ/mol
    Flash Point: 192.7±27.3 °C
    Index of Refraction: 1.774
    Molar Refractivity: 68.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.03
    ACD/LogD (pH 5.5): 0.94
    ACD/BCF (pH 5.5): 2.92
    ACD/KOC (pH 5.5): 71.66
    ACD/LogD (pH 7.4): 1.00
    ACD/BCF (pH 7.4): 3.42
    ACD/KOC (pH 7.4): 83.79
    Polar Surface Area: 82 Å2
    Polarizability: 27.2±0.5 10-24cm3
    Surface Tension: 82.8±3.0 dyne/cm
    Molar Volume: 164.2±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) =  0.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-006  (Modified Grain method)
    Subcooled liquid VP: 3.2E-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):  5853
       log Kow used: 0.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.306 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.23E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.163E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.84  (KowWin est)
  Log Kaw used:  -11.473  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.313
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5389
   Biowin2 (Non-Linear Model)     :   0.3002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2077  (months      )
   Biowin4 (Primary Survey Model) :   3.6834  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1524
   Biowin6 (MITI Non-Linear Model):   0.0393
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7869
 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):  0.00427 Pa (3.2E-005 mm Hg)
  Log Koa (Koawin est  ): 12.313
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000703 
       Octanol/air (Koa) model:  0.505 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0248 
       Mackay model           :  0.0533 
       Octanol/air (Koa) model:  0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.1894 E-12 cm3/molecule-sec
      Half-Life =     0.661 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.928 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.039 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  825.5
      Log Koc:  2.917 

 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: 0.84 (estimated)

 Volatilization from Water:
    Henry LC:  8.23E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.08E+010  hours   (4.498E+008 days)
    Half-Life from Model Lake : 1.178E+011  hours   (4.907E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       9.23e-007       15.9         1000       
   Water     45              1.44e+003    1000       
   Soil      55              2.88e+003    1000       
   Sediment  0.0934          1.3e+004     0          
     Persistence Time: 1.25e+003 hr

    Click to predict properties on the Chemicalize site


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