ChemSpider 2D Image | 6-CYCLOHEXYLTHIO-1-ETHOXYMETHYL-5-ISOPROPYLURACIL | C16H26N2O3S

6-CYCLOHEXYLTHIO-1-ETHOXYMETHYL-5-ISOPROPYLURACIL

  • Molecular FormulaC16H26N2O3S
  • Average mass326.454 Da
  • Monoisotopic mass326.166412 Da
  • ChemSpider ID392563

More details:






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

2,4(1H,3H)-Pyrimidinedione, 6-(cyclohexylthio)-1-(ethoxymethyl)-5-(1-methylethyl)- [ACD/Index Name]
6-(cyclohexylsulfanyl)-1-(ethoxymethyl)-5-(1-methylethyl)pyrimidine-2,4(1H,3H)-dione
6-(cyclohexylsulfanyl)-1-(ethoxymethyl)-5-(propan-2-yl)pyrimidine-2,4(1H,3H)-dione
6-(Cyclohexylsulfanyl)-1-(ethoxymethyl)-5-isopropyl-2,4(1H,3H)-pyrimidindion [German] [ACD/IUPAC Name]
6-(Cyclohexylsulfanyl)-1-(ethoxymethyl)-5-isopropyl-2,4(1H,3H)-pyrimidinedione [ACD/IUPAC Name]
6-(Cyclohexylsulfanyl)-1-(éthoxyméthyl)-5-isopropyl-2,4(1H,3H)-pyrimidinedione [French] [ACD/IUPAC Name]
6-CYCLOHEXYLTHIO-1-ETHOXYMETHYL-5-ISOPROPYLURACIL
6-(cyclohexylsulfanyl)-1-(ethoxymethyl)-5-(propan-2-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
6-(cyclohexylsulfanyl)-1-(ethoxymethyl)-5-isopropyl-3H-pyrimidine-2,4-dione
6-(cyclohexylthio)-1-(ethoxymethyl)-5-isopropyluracil
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS085704 [DBID]
AIDS-085704 [DBID]
tnk-6123 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.555
Molar Refractivity: 89.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 3.27
ACD/BCF (pH 5.5): 178.95
ACD/KOC (pH 5.5): 1425.58
ACD/LogD (pH 7.4): 3.23
ACD/BCF (pH 7.4): 166.08
ACD/KOC (pH 7.4): 1323.03
Polar Surface Area: 84 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 47.0±5.0 dyne/cm
Molar Volume: 277.2±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) =  4.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.7E-012  (Modified Grain method)
    Subcooled liquid VP: 1.76E-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):  1.027
       log Kow used: 4.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.799 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.95E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.057E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.59  (KowWin est)
  Log Kaw used:  -6.694  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.284
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2448
   Biowin2 (Non-Linear Model)     :   0.0063
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4691  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3670  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0971
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3344
 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):  2.35E-007 Pa (1.76E-009 mm Hg)
  Log Koa (Koawin est  ): 11.284
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.8 
       Octanol/air (Koa) model:  0.0472 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.791 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.5657 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.449 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  539.8
      Log Koc:  2.732 

 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 = 2.836 (BCF = 685.2)
       log Kow used: 4.59 (estimated)

 Volatilization from Water:
    Henry LC:  4.95E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.137E+005  hours   (8905 days)
    Half-Life from Model Lake : 2.332E+006  hours   (9.715E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              60.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.11  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       0.0781          2.37         1000       
   Water     14.1            900          1000       
   Soil      72.9            1.8e+003     1000       
   Sediment  12.9            8.1e+003     0          
     Persistence Time: 1.28e+003 hr




                    

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