ChemSpider 2D Image | {2-[(4-Chlorobenzyl)sulfanyl]-5,6-dihydro-1(4H)-pyrimidinyl}[4-(2-methyl-2-propanyl)phenyl]methanone | C22H25ClN2OS

{2-[(4-Chlorobenzyl)sulfanyl]-5,6-dihydro-1(4H)-pyrimidinyl}[4-(2-methyl-2-propanyl)phenyl]methanone

  • Molecular FormulaC22H25ClN2OS
  • Average mass400.965 Da
  • Monoisotopic mass400.137604 Da
  • ChemSpider ID2806077

More details:






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

{2-[(4-Chlorbenzyl)sulfanyl]-5,6-dihydro-1(4H)-pyrimidinyl}[4-(2-methyl-2-propanyl)phenyl]methanon [German] [ACD/IUPAC Name]
{2-[(4-Chlorobenzyl)sulfanyl]-5,6-dihydro-1(4H)-pyrimidinyl}[4-(2-methyl-2-propanyl)phenyl]methanone [ACD/IUPAC Name]
{2-[(4-Chlorobenzyl)sulfanyl]-5,6-dihydro-1(4H)-pyrimidinyl}[4-(2-méthyl-2-propanyl)phényl]méthanone [French] [ACD/IUPAC Name]
Methanone, [2-[[(4-chlorophenyl)methyl]thio]-5,6-dihydro-1(4H)-pyrimidinyl][4-(1,1-dimethylethyl)phenyl]- [ACD/Index Name]
[4-(tert-butyl)phenyl][2-[(4-chlorobenzyl)sulfanyl]-5,6-dihydro-1(4H)-pyrimidinyl]methanone
1-(4-tert-butylbenzoyl)-2-{[(4-chlorophenyl)methyl]sulfanyl}-1,4,5,6-tetrahydropyrimidine
866153-36-8 [RN]
MFCD05669479 [MDL number]
MS-1225

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

ZINC04105519 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 525.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.9±3.0 kJ/mol
Flash Point: 271.5±32.9 °C
Index of Refraction: 1.600
Molar Refractivity: 116.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.42
ACD/LogD (pH 5.5): 5.63
ACD/BCF (pH 5.5): 11134.19
ACD/KOC (pH 5.5): 27424.97
ACD/LogD (pH 7.4): 5.63
ACD/BCF (pH 7.4): 11137.83
ACD/KOC (pH 7.4): 27433.94
Polar Surface Area: 58 Å2
Polarizability: 46.2±0.5 10-24cm3
Surface Tension: 42.6±7.0 dyne/cm
Molar Volume: 340.4±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) =  6.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-010  (Modified Grain method)
    Subcooled liquid VP: 1.55E-008 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):  0.004825
       log Kow used: 6.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0038518 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.78E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.509E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.79  (KowWin est)
  Log Kaw used:  -10.557  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.347
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4005
   Biowin2 (Non-Linear Model)     :   0.0234
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8401  (months      )
   Biowin4 (Primary Survey Model) :   3.1559  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2099
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8378
 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):  2.07E-006 Pa (1.55E-008 mm Hg)
  Log Koa (Koawin est  ): 17.347
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.45 
       Octanol/air (Koa) model:  5.46E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.3461 E-12 cm3/molecule-sec
      Half-Life =     0.286 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.437 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.008E+006
      Log Koc:  6.003 

 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 = 4.526 (BCF = 3.36e+004)
       log Kow used: 6.79 (estimated)

 Volatilization from Water:
    Henry LC:  6.78E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.729E+009  hours   (7.205E+007 days)
    Half-Life from Model Lake : 1.886E+010  hours   (7.86E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.73  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.95  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       0.000127        6.87         1000       
   Water     1.38            1.44e+003    1000       
   Soil      43.6            2.88e+003    1000       
   Sediment  55              1.3e+004     0          
     Persistence Time: 6.02e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement