ChemSpider 2D Image | 4,6-diphenyl-3,4-dihydro-1H-pyrimidine-2-thione | C16H14N2S

4,6-diphenyl-3,4-dihydro-1H-pyrimidine-2-thione

  • Molecular FormulaC16H14N2S
  • Average mass266.361 Da
  • Monoisotopic mass266.087769 Da
  • ChemSpider ID2007963

More details:

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

2(1H)-Pyrimidinethione, 3,4-dihydro-4,6-diphenyl- [ACD/Index Name]
4,6-diphenyl-1,2,3,4-tetrahydropyrimidine-2-thione
4,6-diphenyl-3,4-dihydro-1H-pyrimidine-2-thione
4,6-Diphenyl-3,4-dihydro-2(1H)-pyrimidinethione [ACD/IUPAC Name]
4,6-Diphényl-3,4-dihydro-2(1H)-pyrimidinethione [French] [ACD/IUPAC Name]
4,6-Diphenyl-3,4-dihydro-2(1H)-pyrimidinthion [German] [ACD/IUPAC Name]
4,6-diphenyl-3,4-dihydropyrimidine-2(1H)-thione
6381-55-1 [RN]
KKII5
MFCD00052358

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

Maybridge1_005931 [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: 428.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.4±3.0 kJ/mol
    Flash Point: 213.1±31.5 °C
    Index of Refraction: 1.703
    Molar Refractivity: 82.0±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.95
    ACD/LogD (pH 5.5): 3.31
    ACD/BCF (pH 5.5): 193.41
    ACD/KOC (pH 5.5): 1507.52
    ACD/LogD (pH 7.4): 3.31
    ACD/BCF (pH 7.4): 193.40
    ACD/KOC (pH 7.4): 1507.47
    Polar Surface Area: 56 Å2
    Polarizability: 32.5±0.5 10-24cm3
    Surface Tension: 61.9±5.0 dyne/cm
    Molar Volume: 211.5±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) =  3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.9E-009  (Modified Grain method)
    Subcooled liquid VP: 3.37E-007 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):  372.8
       log Kow used: 3.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0266 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.51E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.547E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (KowWin est)
  Log Kaw used:  -6.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.169
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0871
   Biowin2 (Non-Linear Model)     :   0.9960
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6004  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6787  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1250
   Biowin6 (MITI Non-Linear Model):   0.0581
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2902
 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):  4.49E-005 Pa (3.37E-007 mm Hg)
  Log Koa (Koawin est  ): 10.169
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0668 
       Octanol/air (Koa) model:  0.00362 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.707 
       Mackay model           :  0.842 
       Octanol/air (Koa) model:  0.225 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.6411 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.633 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.775 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.714E+004
      Log Koc:  4.234 

 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 = 1.751 (BCF = 56.42)
       log Kow used: 3.18 (estimated)

 Volatilization from Water:
    Henry LC:  2.51E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.807E+005  hours   (1.586E+004 days)
    Half-Life from Model Lake : 4.153E+006  hours   (1.73E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               7.55  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.41  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       0.0242          0.778        1000       
   Water     16.8            900          1000       
   Soil      82.6            1.8e+003     1000       
   Sediment  0.575           8.1e+003     0          
     Persistence Time: 1.2e+003 hr

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