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Search term: WFBDPGPOKYUMOD-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 2-Isopropyl-5-methylcyclohexyl [(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetate | C17H26N2O3S

2-Isopropyl-5-methylcyclohexyl [(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetate

  • Molecular FormulaC17H26N2O3S
  • Average mass338.465 Da
  • Monoisotopic mass338.166412 Da
  • ChemSpider ID2195581

More details:

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

[(6-Méthyl-4-oxo-1,4-dihydro-2-pyrimidinyl)sulfanyl]acétate de 2-isopropyl-5-méthylcyclohexyle [French] [ACD/IUPAC Name]
2-Isopropyl-5-methylcyclohexyl [(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetate
2-Isopropyl-5-methylcyclohexyl [(6-methyl-4-oxo-1,4-dihydro-2-pyrimidinyl)sulfanyl]acetate [ACD/IUPAC Name]
2-Isopropyl-5-methylcyclohexyl-[(6-methyl-4-oxo-1,4-dihydro-2-pyrimidinyl)sulfanyl]acetat [German] [ACD/IUPAC Name]
Acetic acid, 2-[(1,4-dihydro-6-methyl-4-oxo-2-pyrimidinyl)thio]-, 5-methyl-2-(1-methylethyl)cyclohexyl ester [ACD/Index Name]
acetic acid, 2-[(1,6-dihydro-4-methyl-6-oxo-2-pyrimidinyl)thio]-, 5-methyl-2-(1-methylethyl)cyclohexyl ester
(5-METHYL-2-PROPAN-2-YLCYCLOHEXYL) 2-[(4-METHYL-6-OXO-1H-PYRIMIDIN-2-YL)SULFANYL]ACETATE
2-isopropyl-5-methylcyclohexyl [(4-hydroxy-6-methyl-2-pyrimidinyl)sulfanyl]acetate
2-isopropyl-5-methylcyclohexyl [(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)thio]acetate
5-methyl-2-(propan-2-yl)cyclohexyl [(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetate

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

AG-690/34654004 [DBID]
BAS 00279706 [DBID]
EU-0045782 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 444.1±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.2±3.0 kJ/mol
Flash Point: 222.4±29.3 °C
Index of Refraction: 1.596
Molar Refractivity: 92.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.88
ACD/LogD (pH 5.5): 4.13
ACD/BCF (pH 5.5): 807.09
ACD/KOC (pH 5.5): 4185.08
ACD/LogD (pH 7.4): 3.97
ACD/BCF (pH 7.4): 566.64
ACD/KOC (pH 7.4): 2938.25
Polar Surface Area: 93 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 42.3±7.0 dyne/cm
Molar Volume: 270.8±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.2E-011  (Modified Grain method)
    Subcooled liquid VP: 4.67E-009 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):  4.56
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  81.563 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.125E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -11.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.015
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7606
   Biowin2 (Non-Linear Model)     :   0.9074
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5914  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5884  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1520
   Biowin6 (MITI Non-Linear Model):   0.0173
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2346
 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):  6.23E-007 Pa (4.67E-009 mm Hg)
  Log Koa (Koawin est  ): 15.015
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.82 
       Octanol/air (Koa) model:  254 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.7117 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.238 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): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.812E+004
      Log Koc:  4.833 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.958E-001  L/mol-sec
  Kb Half-Life at pH 8:      20.267  days   
  Kb Half-Life at pH 7:     202.667  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.188 (BCF = 154)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.099E+009  hours   (3.375E+008 days)
    Half-Life from Model Lake : 8.835E+010  hours   (3.681E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       0.000277        2.24         1000       
   Water     11.3            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  1.48            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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