ChemSpider 2D Image | 1,3-Dibutyl-5-hydroxy-5-methoxy-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione | C13H22N2O4S

1,3-Dibutyl-5-hydroxy-5-methoxy-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione

  • Molecular FormulaC13H22N2O4S
  • Average mass302.390 Da
  • Monoisotopic mass302.130035 Da
  • ChemSpider ID118169

More details:

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

1,3-Dibutyl-5-hydroxy-5-methoxy-2-thioxodihydro-4,6(1H,5H)-pyrimidindion [German] [ACD/IUPAC Name]
1,3-Dibutyl-5-hydroxy-5-methoxy-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione [ACD/IUPAC Name]
1,3-Dibutyl-5-hydroxy-5-méthoxy-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione [French] [ACD/IUPAC Name]
1,3-Dibutyldihydro-5-hydroxy-5-methoxy-2-thioxo-4,6(1H,5H)-pyrimidinedione
4,6(1H,5H)-Pyrimidinedione, 1,3-dibutyldihydro-5-hydroxy-5-methoxy-2-thioxo- [ACD/Index Name]
1,3-DIBUTYL-5-HYDROXY-5-METHOXY-2-SULFANYLIDENE-1,3-DIAZINANE-4,6-DION E
143413-72-3 [RN]
Merocil

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

Density: 1.3±0.1 g/cm3
Boiling Point: 401.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 75.5±6.0 kJ/mol
Flash Point: 196.8±31.5 °C
Index of Refraction: 1.566
Molar Refractivity: 78.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.56
ACD/LogD (pH 5.5): 1.00
ACD/BCF (pH 5.5): 3.41
ACD/KOC (pH 5.5): 83.81
ACD/LogD (pH 7.4): 0.96
ACD/BCF (pH 7.4): 3.09
ACD/KOC (pH 7.4): 75.92
Polar Surface Area: 102 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 58.0±5.0 dyne/cm
Molar Volume: 240.8±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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.47E-013  (Modified Grain method)
    Subcooled liquid VP: 6.55E-011 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):  318.3
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  374.14 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.98E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.838E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -7.914  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.754
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7095
   Biowin2 (Non-Linear Model)     :   0.9329
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7984  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1973  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4326
   Biowin6 (MITI Non-Linear Model):   0.1817
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6094
 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):  8.73E-009 Pa (6.55E-011 mm Hg)
  Log Koa (Koawin est  ): 9.754
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  344 
       Octanol/air (Koa) model:  0.00139 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.8482 E-12 cm3/molecule-sec
      Half-Life =     0.233 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.799 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.718 (BCF = 5.221)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.98E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.417E+006  hours   (1.424E+005 days)
    Half-Life from Model Lake : 3.727E+007  hours   (1.553E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       0.436           5.6          1000       
   Water     30.9            360          1000       
   Soil      68.6            720          1000       
   Sediment  0.0931          3.24e+003    0          
     Persistence Time: 466 hr

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