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Search term: UNIDTENIMDUHCR (Found by InChIKey (skeleton match))

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

1-Isobutyl-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 ID811029

More details:






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

1-Isobutyl-7,7-dimethyl-2-phenyl-1,5,7,8-tetrahydro-4H-pyrano[4,3-d]pyrimidin-4-thion [German] [ACD/IUPAC Name]
1-Isobutyl-7,7-dimethyl-2-phenyl-1,5,7,8-tetrahydro-4H-pyrano[4,3-d]pyrimidine-4-thione [ACD/IUPAC Name]
1-Isobutyl-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, 1,5,7,8-tetrahydro-7,7-dimethyl-1-(2-methylpropyl)-2-phenyl- [ACD/Index Name]
7,7-dimethyl-1-(2-methylpropyl)-2-phenyl-1,5,7,8-tetrahydro-4H-pyrano[4,3-d]pyrimidine-4-thione
7,7-dimethyl-1-(2-methylpropyl)-2-phenyl-1H,4H,5H,7H,8H-pyrano[4,3-d]pyrimidine-4-thione
7,7-dimethyl-1-(2-methylpropyl)-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione
839700-46-8 [RN]
C19H24N2OS

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

ZINC00521911 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 445.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.4±3.0 kJ/mol
Flash Point: 223.5±31.5 °C
Index of Refraction: 1.602
Molar Refractivity: 98.0±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.38
ACD/LogD (pH 5.5): 4.17
ACD/BCF (pH 5.5): 871.67
ACD/KOC (pH 5.5): 4429.00
ACD/LogD (pH 7.4): 4.17
ACD/BCF (pH 7.4): 871.67
ACD/KOC (pH 7.4): 4429.00
Polar Surface Area: 57 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 38.3±7.0 dyne/cm
Molar Volume: 285.5±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) =  4.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.99E-009  (Modified Grain method)
    Subcooled liquid VP: 3.41E-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):  0.7409
       log Kow used: 4.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.71429 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]:  3.494E-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)         :   0.1880
   Biowin2 (Non-Linear Model)     :   0.0066
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2745  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2155  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1151
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7125
 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):  4.55E-005 Pa (3.41E-007 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.066 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.704 
       Mackay model           :  0.841 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 159.6189 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): 0.773 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4646
      Log Koc:  3.667 

 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 = 2.953 (BCF = 897.3)
       log Kow used: 4.74 (estimated)

 Volatilization from Water:
    Henry LC:  3.49E-009 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 3.037E+005  hours   (1.265E+004 days)
    Half-Life from Model Lake : 3.313E+006  hours   (1.38E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              67.79  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.18  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       0.0282          1.12         1000       
   Water     12.3            900          1000       
   Soil      71.7            1.8e+003     1000       
   Sediment  15.9            8.1e+003     0          
     Persistence Time: 1.45e+003 hr




                    

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