ChemSpider 2D Image | 1-(2-methylphenyl)-3-[[(5-methyl-3-thiophenyl)-oxomethyl]amino]thiourea | C14H15N3OS2

1-(2-methylphenyl)-3-[[(5-methyl-3-thiophenyl)-oxomethyl]amino]thiourea

  • Molecular FormulaC14H15N3OS2
  • Average mass305.418 Da
  • Monoisotopic mass305.065643 Da
  • ChemSpider ID737073

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

1-(2-methylphenyl)-3-[[(5-methyl-3-thiophenyl)-oxomethyl]amino]thiourea
3-Thiophenecarboxylic acid, 5-methyl-, 2-[[(2-methylphenyl)amino]thioxomethyl]hydrazide [ACD/Index Name]
N-(2-Methylphenyl)-2-[(5-methyl-3-thienyl)carbonyl]hydrazincarbothioamid [German] [ACD/IUPAC Name]
N-(2-Methylphenyl)-2-[(5-methyl-3-thienyl)carbonyl]hydrazinecarbothioamide [ACD/IUPAC Name]
N-(2-Méthylphényl)-2-[(5-méthyl-3-thiényl)carbonyl]hydrazinecarbothioamide [French] [ACD/IUPAC Name]
(5-methyl(3-thienyl))-N-({[(2-methylphenyl)amino]thioxomethyl}amino)carboxamide
1-(2-methylphenyl)-3-[(5-methylthiophene-3-carbonyl)amino]thiourea
438236-90-9 [RN]
5-METHYL-N-{[(2-METHYLPHENYL)CARBAMOTHIOYL]AMINO}THIOPHENE-3-CARBOXAMIDE
MFCD03468139
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000698580 [DBID]
SMR000228173 [DBID]
ZINC00374645 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.693
    Molar Refractivity: 88.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.23
    ACD/LogD (pH 5.5): 2.42
    ACD/BCF (pH 5.5): 40.58
    ACD/KOC (pH 5.5): 492.66
    ACD/LogD (pH 7.4): 2.35
    ACD/BCF (pH 7.4): 34.86
    ACD/KOC (pH 7.4): 423.22
    Polar Surface Area: 113 Å2
    Polarizability: 34.9±0.5 10-24cm3
    Surface Tension: 63.4±3.0 dyne/cm
    Molar Volume: 229.5±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) =  3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-010  (Modified Grain method)
    Subcooled liquid VP: 2.49E-008 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):  15.85
       log Kow used: 3.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.306 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.262E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.35  (KowWin est)
  Log Kaw used:  -11.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.548
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9216
   Biowin2 (Non-Linear Model)     :   0.9253
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3203  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4755  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3106
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0479
 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):  3.32E-006 Pa (2.49E-008 mm Hg)
  Log Koa (Koawin est  ): 14.548
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.904 
       Octanol/air (Koa) model:  86.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.5511 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.976 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  425.3
      Log Koc:  2.629 

 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 = 1.876 (BCF = 75.21)
       log Kow used: 3.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.601E+009  hours   (2.751E+008 days)
    Half-Life from Model Lake : 7.201E+010  hours   (3.001E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              10.04  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.88  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       5.9e-005        1.95         1000       
   Water     11.9            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.604           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

    Click to predict properties on the Chemicalize site


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