ChemSpider 2D Image | MFCD02328297 | C19H18N4O3S2

MFCD02328297

  • Molecular FormulaC19H18N4O3S2
  • Average mass414.501 Da
  • Monoisotopic mass414.082031 Da
  • ChemSpider ID1274388

More details:






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

2-{[3-Allyl-5-(4-methylphenyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl]sulfanyl}-N-carbamoylacetamid [German] [ACD/IUPAC Name]
2-{[3-Allyl-5-(4-methylphenyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl]sulfanyl}-N-carbamoylacetamide [ACD/IUPAC Name]
2-{[3-Allyl-5-(4-méthylphényl)-4-oxo-3,4-dihydrothiéno[2,3-d]pyrimidin-2-yl]sulfanyl}-N-carbamoylacétamide [French] [ACD/IUPAC Name]
Acetamide, N-(aminocarbonyl)-2-[[3,4-dihydro-5-(4-methylphenyl)-4-oxo-3-(2-propen-1-yl)thieno[2,3-d]pyrimidin-2-yl]thio]- [ACD/Index Name]
MFCD02328297
N-({[3-ALLYL-5-(4-METHYLPHENYL)-4-OXO-3,4-DIHYDROTHIENO[2,3-D]PYRIMIDIN-2-YL]SULFANYL}ACETYL)UREA
(2-{[5-(4-methylphenyl)-4-oxo-3-(prop-2-en-1-yl)-3H,4H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetyl)urea
314261-74-0 [RN]
amino-N-{2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enyl(3-hydrothiopheno[2,3-d]pyrimidin-2-ylthio)]acetyl}amide
N-carbamoyl-2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01772327 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.705
Molar Refractivity: 112.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.21
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 48.93
ACD/KOC (pH 5.5): 563.63
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 48.74
ACD/KOC (pH 7.4): 561.47
Polar Surface Area: 158 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 60.4±7.0 dyne/cm
Molar Volume: 288.9±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) =  2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  702.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  307.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.64E-017  (Modified Grain method)
    Subcooled liquid VP: 1.4E-013 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):  29.8
       log Kow used: 2.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.96789 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.09E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.764E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.25  (KowWin est)
  Log Kaw used:  -17.898  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.148
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8150
   Biowin2 (Non-Linear Model)     :   0.5966
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1541  (months      )
   Biowin4 (Primary Survey Model) :   3.3866  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1964
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7274
 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):  1.87E-011 Pa (1.4E-013 mm Hg)
  Log Koa (Koawin est  ): 20.148
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61E+005 
       Octanol/air (Koa) model:  3.45E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.4149 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.831 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.475000 E-17 cm3/molecule-sec
      Half-Life =     0.330 Days (at 7E11 mol/cm3)
      Half-Life =      7.915 Hrs
   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    :  6.008E+004
      Log Koc:  4.779 

 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 = 1.033 (BCF = 10.78)
       log Kow used: 2.25 (estimated)

 Volatilization from Water:
    Henry LC:  3.09E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.858E+016  hours   (1.607E+015 days)
    Half-Life from Model Lake : 4.208E+017  hours   (1.753E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.55  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.46  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       2.97e-006       1.37         1000       
   Water     18.3            1.44e+003    1000       
   Soil      81.6            2.88e+003    1000       
   Sediment  0.102           1.3e+004     0          
     Persistence Time: 2.14e+003 hr




                    

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