ChemSpider 2D Image | 1-Benzylhydrouracil | C11H12N2OS

1-Benzylhydrouracil

  • Molecular FormulaC11H12N2OS
  • Average mass220.291 Da
  • Monoisotopic mass220.067032 Da
  • ChemSpider ID719101

More details:

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

1-Benzyl-2-thioxotetrahydro-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
1-Benzyl-2-thioxotetrahydro-4(1H)-pyrimidinone [ACD/IUPAC Name]
1-Benzyl-2-thioxotétrahydro-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
1-Benzylhydrouracil
4(1H)-Pyrimidinone, tetrahydro-1-(phenylmethyl)-2-thioxo- [ACD/Index Name]
19341-60-7 [RN]
19432-61-2 [RN]
1-benzyl-2-sulfanyl-5,6-dihydropyrimidin-4(1H)-one
1-benzyl-2-sulfanylidene-1,3-diazinan-4-one
9Y8R3KR42Q
More...

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

BAS 00404062 [DBID]
NSC 50193 [DBID]
NSC50193 [DBID]
ZINC00341050 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.657
    Molar Refractivity: 62.6±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.35
    ACD/LogD (pH 5.5): 0.69
    ACD/BCF (pH 5.5): 1.97
    ACD/KOC (pH 5.5): 56.61
    ACD/LogD (pH 7.4): 0.69
    ACD/BCF (pH 7.4): 1.97
    ACD/KOC (pH 7.4): 56.59
    Polar Surface Area: 64 Å2
    Polarizability: 24.8±0.5 10-24cm3
    Surface Tension: 63.8±5.0 dyne/cm
    Molar Volume: 170.2±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) =  1.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-008  (Modified Grain method)
    Subcooled liquid VP: 6.92E-007 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):  1535
       log Kow used: 1.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62.12 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.78E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.681E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.58  (KowWin est)
  Log Kaw used:  -8.445  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.025
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1911
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6259  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9457  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3349
   Biowin6 (MITI Non-Linear Model):   0.2473
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8060
 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):  9.23E-005 Pa (6.92E-007 mm Hg)
  Log Koa (Koawin est  ): 10.025
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0325 
       Octanol/air (Koa) model:  0.0026 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.54 
       Mackay model           :  0.722 
       Octanol/air (Koa) model:  0.172 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.7691 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.072 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.631 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  209.3
      Log Koc:  2.321 

 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 = 0.516 (BCF = 3.284)
       log Kow used: 1.58 (estimated)

 Volatilization from Water:
    Henry LC:  8.78E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.897E+006  hours   (4.124E+005 days)
    Half-Life from Model Lake :  1.08E+008  hours   (4.499E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.0025          2.14         1000       
   Water     31.5            900          1000       
   Soil      68.5            1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.21e+003 hr

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