ChemSpider 2D Image | MFCD00087190 | C13H13N3S

MFCD00087190

  • Molecular FormulaC13H13N3S
  • Average mass243.327 Da
  • Monoisotopic mass243.083023 Da
  • ChemSpider ID598304

More details:

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

1-(2-Methylphenyl)-3-(2-pyridinyl)thioharnstoff [German] [ACD/IUPAC Name]
1-(2-Methylphenyl)-3-(2-pyridinyl)thiourea [ACD/IUPAC Name]
1-(2-Méthylphényl)-3-(2-pyridinyl)thiourée [French] [ACD/IUPAC Name]
1-(2-methylphenyl)-3-pyridin-2-ylthiourea
1-(2-PYRIDYL)-3-(ORTHO-TOLYL)-2-THIOUREA
21487-27-4 [RN]
MFCD00087190
N-(2-Methylphenyl)-N'-(2-pyridinyl)thiourea
N-(2-methylphenyl)-N'-(2-pyridyl)thiourea
Thiourea, N-(2-methylphenyl)-N'-2-pyridinyl- [ACD/Index Name]
More...

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

A2648/0112821 [DBID]
AIDS127096 [DBID]
AIDS-127096 [DBID]
NSC 143348 [DBID]
NSC143348 [DBID]
ZINC00054199 [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: 378.0±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.6±3.0 kJ/mol
Flash Point: 182.4±28.4 °C
Index of Refraction: 1.737
Molar Refractivity: 75.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.45
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 38.78
ACD/KOC (pH 5.5): 477.00
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 38.80
ACD/KOC (pH 7.4): 477.25
Polar Surface Area: 69 Å2
Polarizability: 29.8±0.5 10-24cm3
Surface Tension: 68.6±3.0 dyne/cm
Molar Volume: 187.2±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) =  2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-006  (Modified Grain method)
    Subcooled liquid VP: 2.27E-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):  163.7
       log Kow used: 2.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8079 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.94E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.758E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.57  (KowWin est)
  Log Kaw used:  -8.547  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.117
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7420
   Biowin2 (Non-Linear Model)     :   0.7656
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3182  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6148  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1886
   Biowin6 (MITI Non-Linear Model):   0.0571
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2259
 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):  0.00303 Pa (2.27E-005 mm Hg)
  Log Koa (Koawin est  ): 11.117
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000991 
       Octanol/air (Koa) model:  0.0321 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0346 
       Mackay model           :  0.0735 
       Octanol/air (Koa) model:  0.72 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.5233 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.121 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.054 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1365
      Log Koc:  3.135 

 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 = 1.281 (BCF = 19.08)
       log Kow used: 2.57 (estimated)

 Volatilization from Water:
    Henry LC:  6.94E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.316E+007  hours   (5.483E+005 days)
    Half-Life from Model Lake : 1.436E+008  hours   (5.982E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.21  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       0.000588        4.24         1000       
   Water     15.4            900          1000       
   Soil      84.4            1.8e+003     1000       
   Sediment  0.144           8.1e+003     0          
     Persistence Time: 1.67e+003 hr

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