Found 1923 results

Search term: MF = 'C_{18}H_{18}N_{2}O_{2}S_{2}'
ChemSpider 2D Image | 3-Benzyl-6,6-dimethyl-2-thioxo-1,2,3,5,6,8-hexahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one | C18H18N2O2S2

3-Benzyl-6,6-dimethyl-2-thioxo-1,2,3,5,6,8-hexahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one

  • Molecular FormulaC18H18N2O2S2
  • Average mass358.478 Da
  • Monoisotopic mass358.080963 Da
  • ChemSpider ID898199

More details:

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

3-Benzyl-6,6-dimethyl-2-thioxo-1,2,3,5,6,8-hexahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-on [German] [ACD/IUPAC Name]
3-Benzyl-6,6-dimethyl-2-thioxo-1,2,3,5,6,8-hexahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one [ACD/IUPAC Name]
3-Benzyl-6,6-diméthyl-2-thioxo-1,2,3,5,6,8-hexahydro-4H-pyrano[4',3':4,5]thiéno[2,3-d]pyrimidin-4-one [French] [ACD/IUPAC Name]
4H-Pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one, 1,2,3,5,6,8-hexahydro-6,6-dimethyl-3-(phenylmethyl)-2-thioxo- [ACD/Index Name]
332145-23-0 [RN]
3-benzyl-2-mercapto-6,6-dimethyl-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
3-benzyl-6,6-dimethyl-2-sulfanyl-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
3-benzyl-6,6-dimethyl-2-sulfanylidene-5,8-dihydro-1H-pyrano[2,3]thieno[2,4-b]pyrimidin-4-one
3-Benzyl-6,6-dimethyl-2-thioxo-1,2,3,5,6,8-hexahydro-7-oxa-9-thia-1,3-diaza-fluoren-4-one
5683-33-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/31941036 [DBID]
BAS 01176766 [DBID]
BIM-0028134.P001 [DBID]
CBMicro_028072 [DBID]
EU-0044800 [DBID]
MLS000525789 [DBID]
SMR000116263 [DBID]
ZINC00721639 [DBID]
ZINC01195900 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 556.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.8±3.0 kJ/mol
    Flash Point: 290.5±32.9 °C
    Index of Refraction: 1.705
    Molar Refractivity: 99.1±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.94
    ACD/LogD (pH 5.5): 4.20
    ACD/BCF (pH 5.5): 921.56
    ACD/KOC (pH 5.5): 4608.99
    ACD/LogD (pH 7.4): 4.20
    ACD/BCF (pH 7.4): 921.35
    ACD/KOC (pH 7.4): 4607.95
    Polar Surface Area: 102 Å2
    Polarizability: 39.3±0.5 10-24cm3
    Surface Tension: 71.6±5.0 dyne/cm
    Molar Volume: 255.0±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) =  3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.17E-012  (Modified Grain method)
    Subcooled liquid VP: 7.02E-010 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):  2.863
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.016311 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.223E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (KowWin est)
  Log Kaw used:  -10.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.805
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6487
   Biowin2 (Non-Linear Model)     :   0.6282
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0249  (months      )
   Biowin4 (Primary Survey Model) :   3.5146  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1572
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4457
 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):  9.36E-008 Pa (7.02E-010 mm Hg)
  Log Koa (Koawin est  ): 14.805
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  32.1 
       Octanol/air (Koa) model:  157 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 228.7478 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.561 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  174.9
      Log Koc:  2.243 

 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 = 2.261 (BCF = 182.4)
       log Kow used: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  2.71E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.091E+009  hours   (1.704E+008 days)
    Half-Life from Model Lake : 4.462E+010  hours   (1.859E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              23.72  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.45  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       0.0024          1.12         1000       
   Water     9.06            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  1.88            1.3e+004     0          
     Persistence Time: 2.74e+003 hr

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