ChemSpider 2D Image | 1-(3-Hydroxypropyl)-7,7-dimethyl-2-(4-methylphenyl)-1,5,7,8-tetrahydro-4H-pyrano[4,3-d]pyrimidine-4-thione | C19H24N2O2S

1-(3-Hydroxypropyl)-7,7-dimethyl-2-(4-methylphenyl)-1,5,7,8-tetrahydro-4H-pyrano[4,3-d]pyrimidine-4-thione

  • Molecular FormulaC19H24N2O2S
  • Average mass344.471 Da
  • Monoisotopic mass344.155853 Da
  • ChemSpider ID1532466

More details:

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

1-(3-Hydroxypropyl)-7,7-dimethyl-2-(4-methylphenyl)-1,5,7,8-tetrahydro-4H-pyrano[4,3-d]pyrimidin-4-thion [German] [ACD/IUPAC Name]
1-(3-Hydroxypropyl)-7,7-dimethyl-2-(4-methylphenyl)-1,5,7,8-tetrahydro-4H-pyrano[4,3-d]pyrimidine-4-thione [ACD/IUPAC Name]
1-(3-Hydroxypropyl)-7,7-diméthyl-2-(4-méthylphényl)-1,5,7,8-tétrahydro-4H-pyrano[4,3-d]pyrimidine-4-thione [French] [ACD/IUPAC Name]
4H-Pyrano[4,3-d]pyrimidine-4-thione, 1,5,7,8-tetrahydro-1-(3-hydroxypropyl)-7,7-dimethyl-2-(4-methylphenyl)- [ACD/Index Name]
1-(3-hydroxypropyl)-7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione
1-(3-Hydroxy-propyl)-7,7-dimethyl-2-p-tolyl-1,5,7,8-tetrahydro-pyrano[4,3-d]pyrimidine-4-thione
848744-54-7 [RN]

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

ZINC02433595 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 506.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.7±3.0 kJ/mol
    Flash Point: 260.0±32.9 °C
    Index of Refraction: 1.615
    Molar Refractivity: 99.0±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.01
    ACD/LogD (pH 5.5): 3.23
    ACD/BCF (pH 5.5): 169.42
    ACD/KOC (pH 5.5): 1371.22
    ACD/LogD (pH 7.4): 3.23
    ACD/BCF (pH 7.4): 169.42
    ACD/KOC (pH 7.4): 1371.22
    Polar Surface Area: 77 Å2
    Polarizability: 39.3±0.5 10-24cm3
    Surface Tension: 42.3±7.0 dyne/cm
    Molar Volume: 283.6±7.0 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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-012  (Modified Grain method)
    Subcooled liquid VP: 1.15E-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):  8.205
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.84 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.911E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2657
   Biowin2 (Non-Linear Model)     :   0.0048
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3023  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2485  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1804
   Biowin6 (MITI Non-Linear Model):   0.0283
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6973
 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):  1.53E-008 Pa (1.15E-010 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  196 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 164.4189 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.781 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
   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    :  271.5
      Log Koc:  2.434 

 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 = 1.275 (BCF = 18.83)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  5.91E-014 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.838E+010  hours   (7.66E+008 days)
    Half-Life from Model Lake : 2.006E+011  hours   (8.356E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              11.14  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.97  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       0.00435         1.1          1000       
   Water     12.3            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  0.723           8.1e+003     0          
     Persistence Time: 1.72e+003 hr

    Click to predict properties on the Chemicalize site


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