ChemSpider 2D Image | 1-(3,5-Dimethylphenyl)-3-(2-pyridinyl)thiourea | C14H15N3S

1-(3,5-Dimethylphenyl)-3-(2-pyridinyl)thiourea

  • Molecular FormulaC14H15N3S
  • Average mass257.354 Da
  • Monoisotopic mass257.098663 Da
  • ChemSpider ID699089

More details:

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

1-(3,5-Dimethylphenyl)-3-(2-pyridinyl)thioharnstoff [German] [ACD/IUPAC Name]
1-(3,5-Dimethylphenyl)-3-(2-pyridinyl)thiourea [ACD/IUPAC Name]
1-(3,5-Diméthylphényl)-3-(2-pyridinyl)thiourée [French] [ACD/IUPAC Name]
Thiourea, N-(3,5-dimethylphenyl)-N'-2-pyridinyl- [ACD/Index Name]
[(3,5-dimethylphenyl)amino](2-pyridylamino)methane-1-thione
1-(3,5-dimethylphenyl)-3-pyridin-2-ylthiourea
1-(3,5-Dimethyl-phenyl)-3-pyridin-2-yl-thiourea
433249-19-5 [RN]
MFCD03145694
N-(3,5-dimethylphenyl)-N'-2-pyridinylthiourea
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000665481 [DBID]
SMR000270725 [DBID]
ZINC00304982 [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: 393.2±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.3±3.0 kJ/mol
    Flash Point: 191.6±30.7 °C
    Index of Refraction: 1.716
    Molar Refractivity: 80.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.91
    ACD/LogD (pH 5.5): 2.68
    ACD/BCF (pH 5.5): 63.62
    ACD/KOC (pH 5.5): 679.79
    ACD/LogD (pH 7.4): 2.68
    ACD/BCF (pH 7.4): 63.67
    ACD/KOC (pH 7.4): 680.42
    Polar Surface Area: 69 Å2
    Polarizability: 31.7±0.5 10-24cm3
    Surface Tension: 64.4±3.0 dyne/cm
    Molar Volume: 203.5±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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.68E-007  (Modified Grain method)
    Subcooled liquid VP: 1.19E-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):  46.65
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.88586 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.66E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.123E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -8.504  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.624
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7899
   Biowin2 (Non-Linear Model)     :   0.8266
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2124  (months      )
   Biowin4 (Primary Survey Model) :   3.5261  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1801
   Biowin6 (MITI Non-Linear Model):   0.0464
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5023
 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):  0.00159 Pa (1.19E-005 mm Hg)
  Log Koa (Koawin est  ): 11.624
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00189 
       Octanol/air (Koa) model:  0.103 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0639 
       Mackay model           :  0.131 
       Octanol/air (Koa) model:  0.892 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.2720 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2165
      Log Koc:  3.336 

 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 = 1.702 (BCF = 50.36)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  7.66E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.226E+007  hours   (5.109E+005 days)
    Half-Life from Model Lake : 1.338E+008  hours   (5.574E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               6.85  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.72  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       0.000411        1.28         1000       
   Water     10.3            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.342           1.3e+004     0          
     Persistence Time: 2.71e+003 hr

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