ChemSpider 2D Image | [(4R)-4-(3-Hydroxyphenyl)-1,6-dimethyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinyl](phenyl)methanone | C19H18N2O2S

[(4R)-4-(3-Hydroxyphenyl)-1,6-dimethyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinyl](phenyl)methanone

  • Molecular FormulaC19H18N2O2S
  • Average mass338.423 Da
  • Monoisotopic mass338.108887 Da
  • ChemSpider ID13085342

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

[(4R)-4-(3-Hydroxyphenyl)-1,6-dimethyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinyl](phenyl)methanon [German] [ACD/IUPAC Name]
[(4R)-4-(3-Hydroxyphenyl)-1,6-dimethyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinyl](phenyl)methanone [ACD/IUPAC Name]
[(4R)-4-(3-Hydroxyphényl)-1,6-diméthyl-2-thioxo-1,2,3,4-tétrahydro-5-pyrimidinyl](phényl)méthanone [French] [ACD/IUPAC Name]
[(4R)-4-(3-HYDROXYPHENYL)-1,6-DIMETHYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL](PHENYL)METHANONE
Methanone, phenyl[(4R)-1,2,3,4-tetrahydro-4-(3-hydroxyphenyl)-1,6-dimethyl-2-thioxo-5-pyrimidinyl]- [ACD/Index Name]
(4R)-5-benzoyl-4-(3-hydroxyphenyl)-1,6-dimethyl-1,2,3,4-tetrahydropyrimidine-2-thione
(4R)-5-benzoyl-4-(3-hydroxyphenyl)-1,6-dimethyl-3,4-dihydropyrimidine-2-thione
MOY

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

Density: 1.3±0.1 g/cm3
Boiling Point: 499.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.6±3.0 kJ/mol
Flash Point: 255.6±31.5 °C
Index of Refraction: 1.699
Molar Refractivity: 97.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.25
ACD/LogD (pH 5.5): 2.95
ACD/BCF (pH 5.5): 102.24
ACD/KOC (pH 5.5): 955.15
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 101.64
ACD/KOC (pH 7.4): 949.55
Polar Surface Area: 85 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 68.9±5.0 dyne/cm
Molar Volume: 252.7±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.33E-012  (Modified Grain method)
    Subcooled liquid VP: 4.92E-010 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):  1711
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56.958 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.667E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -13.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.763
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0473
   Biowin2 (Non-Linear Model)     :   0.9589
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4530  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5873  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0789
   Biowin6 (MITI Non-Linear Model):   0.0252
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8097
 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):  6.56E-008 Pa (4.92E-010 mm Hg)
  Log Koa (Koawin est  ): 15.763
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  45.7 
       Octanol/air (Koa) model:  1.42E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 252.5281 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.508 Hrs
   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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.024E+004
      Log Koc:  4.010 

 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 = 0.458 (BCF = 2.873)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.411E+011  hours   (2.671E+010 days)
    Half-Life from Model Lake : 6.994E+012  hours   (2.914E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.41  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  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       3.68e-005       0.798        1000       
   Water     15.2            900          1000       
   Soil      84.7            1.8e+003     1000       
   Sediment  0.15            8.1e+003     0          
     Persistence Time: 1.68e+003 hr

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