Found 123 results

Search term: MF = 'C_{18}H_{17}N_{3}S_{2}'
ChemSpider 2D Image | 6-Methyl-N,4-diphenyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarbothioamide | C18H17N3S2

6-Methyl-N,4-diphenyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarbothioamide

  • Molecular FormulaC18H17N3S2
  • Average mass339.478 Da
  • Monoisotopic mass339.086395 Da
  • ChemSpider ID12280293

More details:

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

5-Pyrimidinecarbothioamide, 1,2,3,4-tetrahydro-6-methyl-N,4-diphenyl-2-thioxo- [ACD/Index Name]
6-Methyl-N,4-diphenyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidincarbothioamid [German] [ACD/IUPAC Name]
6-Methyl-N,4-diphenyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarbothioamide [ACD/IUPAC Name]
6-Méthyl-N,4-diphényl-2-thioxo-1,2,3,4-tétrahydro-5-pyrimidinecarbothioamide [French] [ACD/IUPAC Name]
6-Methyl-N,4-diphenyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carbothioamide
4-methyl-6-phenyl-5-[(phenylamino)thioxomethyl]-1,3,6-trihydropyrimidine-2-thione
6-Methyl-4-phenyl-2-thioxo-1,2,3,4-tetrahydro-pyrimidine-5-carbothioic acid phenylamide
6-methyl-N,4-diphenyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carbothioamide
725217-75-4 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 474.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.8±3.0 kJ/mol
Flash Point: 241.0±31.5 °C
Index of Refraction: 1.725
Molar Refractivity: 101.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.57
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 581.11
ACD/KOC (pH 5.5): 3313.26
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 580.80
ACD/KOC (pH 7.4): 3311.52
Polar Surface Area: 100 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 71.0±5.0 dyne/cm
Molar Volume: 256.5±5.0 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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-011  (Modified Grain method)
    Subcooled liquid VP: 2.66E-009 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):  41.17
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.32311 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.00E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.747E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -9.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.309
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2624
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3846  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7786  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0283
   Biowin6 (MITI Non-Linear Model):   0.0176
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8641
 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):  3.55E-007 Pa (2.66E-009 mm Hg)
  Log Koa (Koawin est  ): 12.309
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.46 
       Octanol/air (Koa) model:  0.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 257.4619 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.912 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2114
      Log Koc:  3.325 

 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 = 1.320 (BCF = 20.92)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  5E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.158E+008  hours   (8.99E+006 days)
    Half-Life from Model Lake : 2.354E+009  hours   (9.807E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.49  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.38  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       0.0132          0.786        1000       
   Water     17.4            900          1000       
   Soil      82.5            1.8e+003     1000       
   Sediment  0.178           8.1e+003     0          
     Persistence Time: 1.35e+003 hr

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