ChemSpider 2D Image | 1-{[1-(3-chlorophenyl)-4,4,6-trimethyl-1,4-dihydropyrimidin-2-yl]thio}-3,3-dimethylbutan-2-one | C19H25ClN2OS

1-{[1-(3-chlorophenyl)-4,4,6-trimethyl-1,4-dihydropyrimidin-2-yl]thio}-3,3-dimethylbutan-2-one

  • Molecular FormulaC19H25ClN2OS
  • Average mass364.933 Da
  • Monoisotopic mass364.137604 Da
  • ChemSpider ID2012497

More details:

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

1-{[1-(3-Chlorophenyl)-4,4,6-trimethyl-1,4-dihydro-2-pyrimidinyl]sulfanyl}-3,3-dimethyl-2-butanone [ACD/IUPAC Name]
1-{[1-(3-Chlorophényl)-4,4,6-triméthyl-1,4-dihydro-2-pyrimidinyl]sulfanyl}-3,3-diméthyl-2-butanone [French] [ACD/IUPAC Name]
1-{[1-(3-chlorophenyl)-4,4,6-trimethyl-1,4-dihydropyrimidin-2-yl]thio}-3,3-dimethylbutan-2-one
1-{[1-(3-Chlorphenyl)-4,4,6-trimethyl-1,4-dihydro-2-pyrimidinyl]sulfanyl}-3,3-dimethyl-2-butanon [German] [ACD/IUPAC Name]
2-Butanone, 1-[[1-(3-chlorophenyl)-1,4-dihydro-4,4,6-trimethyl-2-pyrimidinyl]thio]-3,3-dimethyl- [ACD/Index Name]
1-[1-(3-CHLOROPHENYL)-4,4,6-TRIMETHYLPYRIMIDIN-2-YL]SULFANYL-3,3-DIMETHYLBUTAN-2-ONE

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

ZINC02157364 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 458.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.9±3.0 kJ/mol
Flash Point: 231.2±31.5 °C
Index of Refraction: 1.564
Molar Refractivity: 105.2±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.20
ACD/LogD (pH 5.5): 4.78
ACD/BCF (pH 5.5): 2526.08
ACD/KOC (pH 5.5): 9437.96
ACD/LogD (pH 7.4): 4.79
ACD/BCF (pH 7.4): 2570.71
ACD/KOC (pH 7.4): 9604.69
Polar Surface Area: 58 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 37.6±7.0 dyne/cm
Molar Volume: 323.5±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) =  6.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.03E-008  (Modified Grain method)
    Subcooled liquid VP: 1.29E-006 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):  0.03042
       log Kow used: 6.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.71143 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.783E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.11  (KowWin est)
  Log Kaw used:  -8.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.250
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0304
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7394  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8268  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0235
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5332
 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):  0.000172 Pa (1.29E-006 mm Hg)
  Log Koa (Koawin est  ): 14.250
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0174 
       Octanol/air (Koa) model:  43.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.387 
       Mackay model           :  0.583 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.1002 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.831 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.485 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.57E+004
      Log Koc:  4.196 

 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 = 4.005 (BCF = 1.012e+004)
       log Kow used: 6.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.319E+006  hours   (2.633E+005 days)
    Half-Life from Model Lake : 6.894E+007  hours   (2.872E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              92.57  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.80  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       0.000327        3.18         1000       
   Water     1.09            4.32e+003    1000       
   Soil      58.9            8.64e+003    1000       
   Sediment  40              3.89e+004    0          
     Persistence Time: 1.32e+004 hr

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