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ChemSpider 2D Image | 1-Butyl-7,7-dimethyl-2-phenyl-1,5,7,8-tetrahydro-4H-pyrano[4,3-d]pyrimidine-4-thione | C19H24N2OS

1-Butyl-7,7-dimethyl-2-phenyl-1,5,7,8-tetrahydro-4H-pyrano[4,3-d]pyrimidine-4-thione

  • Molecular FormulaC19H24N2OS
  • Average mass328.472 Da
  • Monoisotopic mass328.160919 Da
  • ChemSpider ID1513628

More details:






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

1-Butyl-7,7-dimethyl-2-phenyl-1,5,7,8-tetrahydro-4H-pyrano[4,3-d]pyrimidin-4-thion [German] [ACD/IUPAC Name]
1-Butyl-7,7-dimethyl-2-phenyl-1,5,7,8-tetrahydro-4H-pyrano[4,3-d]pyrimidine-4-thione [ACD/IUPAC Name]
1-Butyl-7,7-diméthyl-2-phényl-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-butyl-1,5,7,8-tetrahydro-7,7-dimethyl-2-phenyl- [ACD/Index Name]
1-butyl-7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione
585557-90-0 [RN]
C19H24N2OS

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

ZINC02393388 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 450.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.0±3.0 kJ/mol
Flash Point: 226.5±31.5 °C
Index of Refraction: 1.602
Molar Refractivity: 98.2±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.56
ACD/LogD (pH 5.5): 4.22
ACD/BCF (pH 5.5): 948.67
ACD/KOC (pH 5.5): 4705.64
ACD/LogD (pH 7.4): 4.22
ACD/BCF (pH 7.4): 948.67
ACD/KOC (pH 7.4): 4705.64
Polar Surface Area: 57 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 39.5±7.0 dyne/cm
Molar Volume: 286.3±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) =  4.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.67E-009  (Modified Grain method)
    Subcooled liquid VP: 2.28E-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):  0.6412
       log Kow used: 4.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.42622 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]:  2.474E-009 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)         :   0.2964
   Biowin2 (Non-Linear Model)     :   0.0405
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5728  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4846  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0340
   Biowin6 (MITI Non-Linear Model):   0.0141
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7329
 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):  3.04E-005 Pa (2.28E-007 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0987 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.781 
       Mackay model           :  0.888 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 159.6273 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.804 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): 0.834 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5542
      Log Koc:  3.744 

 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 = 3.010 (BCF = 1022)
       log Kow used: 4.82 (estimated)

 Volatilization from Water:
    Henry LC:  2.47E-009 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 4.289E+005  hours   (1.787E+004 days)
    Half-Life from Model Lake :  4.68E+006  hours   (1.95E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              71.19  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.56  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       0.0273          1.12         1000       
   Water     11.8            900          1000       
   Soil      69.9            1.8e+003     1000       
   Sediment  18.2            8.1e+003     0          
     Persistence Time: 1.49e+003 hr




                    

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