ChemSpider 2D Image | 4-(Isopropylsulfanyl)-7,7-dimethyl-2-(4-methylphenyl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine | C19H24N2OS

4-(Isopropylsulfanyl)-7,7-dimethyl-2-(4-methylphenyl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine

  • Molecular FormulaC19H24N2OS
  • Average mass328.472 Da
  • Monoisotopic mass328.160919 Da
  • ChemSpider ID4091385

More details:






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

4-(Isopropylsulfanyl)-7,7-dimethyl-2-(4-methylphenyl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin [German] [ACD/IUPAC Name]
4-(Isopropylsulfanyl)-7,7-dimethyl-2-(4-methylphenyl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine [ACD/IUPAC Name]
4-(Isopropylsulfanyl)-7,7-diméthyl-2-(4-méthylphényl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine [French] [ACD/IUPAC Name]
5H-Pyrano[4,3-d]pyrimidine, 7,8-dihydro-7,7-dimethyl-4-[(1-methylethyl)thio]-2-(4-methylphenyl)- [ACD/Index Name]
7,7-dimethyl-2-(4-methylphenyl)-4-(propan-2-ylsulfanyl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine
7,7-dimethyl-2-(4-methylphenyl)-4-propan-2-ylsulfanyl-5,8-dihydropyrano[4,3-d]pyrimidine
900868-79-3 [RN]
C19H24N2OS

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

ZINC05321387 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 391.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 61.6±3.0 kJ/mol
Flash Point: 190.5±27.9 °C
Index of Refraction: 1.595
Molar Refractivity: 96.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.01
ACD/LogD (pH 5.5): 5.13
ACD/BCF (pH 5.5): 4683.81
ACD/KOC (pH 5.5): 14756.58
ACD/LogD (pH 7.4): 5.13
ACD/BCF (pH 7.4): 4684.63
ACD/KOC (pH 7.4): 14759.18
Polar Surface Area: 60 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 51.4±5.0 dyne/cm
Molar Volume: 283.6±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) =  5.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-008  (Modified Grain method)
    Subcooled liquid VP: 9.77E-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):  0.2465
       log Kow used: 5.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8446 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.48E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.787E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.30  (KowWin est)
  Log Kaw used:  -6.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.950
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1692
   Biowin2 (Non-Linear Model)     :   0.0035
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1028  (months      )
   Biowin4 (Primary Survey Model) :   3.0736  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2821
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1222
 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):  0.00013 Pa (9.77E-007 mm Hg)
  Log Koa (Koawin est  ): 11.950
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.023 
       Octanol/air (Koa) model:  0.219 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.454 
       Mackay model           :  0.648 
       Octanol/air (Koa) model:  0.946 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.4718 E-12 cm3/molecule-sec
      Half-Life =     0.285 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.425 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.551 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.435E+004
      Log Koc:  4.157 

 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 = 3.384 (BCF = 2420)
       log Kow used: 5.30 (estimated)

 Volatilization from Water:
    Henry LC:  5.48E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.936E+005  hours   (8068 days)
    Half-Life from Model Lake : 2.113E+006  hours   (8.802E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              85.18  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.45  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          6.85         1000       
   Water     5.36            1.44e+003    1000       
   Soil      63.7            2.88e+003    1000       
   Sediment  30.9            1.3e+004     0          
     Persistence Time: 3.49e+003 hr




                    

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