ChemSpider 2D Image | N-(1,1-Dioxidotetrahydro-3-thiophenyl)-N-methyl-2-[(5-oxo-4-propyl-4,5-dihydro[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide | C19H23N5O4S2

N-(1,1-Dioxidotetrahydro-3-thiophenyl)-N-methyl-2-[(5-oxo-4-propyl-4,5-dihydro[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide

  • Molecular FormulaC19H23N5O4S2
  • Average mass449.547 Da
  • Monoisotopic mass449.119141 Da
  • ChemSpider ID4026652

More details:

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

Acetamide, 2-[(4,5-dihydro-5-oxo-4-propyl[1,2,4]triazolo[4,3-a]quinazolin-1-yl)thio]-N-methyl-N-(tetrahydro-1,1-dioxido-3-thienyl)- [ACD/Index Name]
N-(1,1-Dioxidotetrahydro-3-thiophenyl)-N-methyl-2-[(5-oxo-4-propyl-4,5-dihydro[1,2,4]triazolo[4,3-a]chinazolin-1-yl)sulfanyl]acetamid [German] [ACD/IUPAC Name]
N-(1,1-Dioxidotetrahydro-3-thiophenyl)-N-methyl-2-[(5-oxo-4-propyl-4,5-dihydro[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide [ACD/IUPAC Name]
N-(1,1-Dioxydotétrahydro-3-thiophényl)-N-méthyl-2-[(5-oxo-4-propyl-4,5-dihydro[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acétamide [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 774.0±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 112.7±3.0 kJ/mol
Flash Point: 421.9±35.7 °C
Index of Refraction: 1.727
Molar Refractivity: 116.8±0.5 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.48
ACD/LogD (pH 5.5): 1.20
ACD/BCF (pH 5.5): 4.78
ACD/KOC (pH 5.5): 106.60
ACD/LogD (pH 7.4): 1.20
ACD/BCF (pH 7.4): 4.78
ACD/KOC (pH 7.4): 106.60
Polar Surface Area: 139 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 66.2±7.0 dyne/cm
Molar Volume: 293.6±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) =  1.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  656.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.01E-015  (Modified Grain method)
    Subcooled liquid VP: 2.35E-012 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):  7.913
       log Kow used: 1.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2770.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.60E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.250E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.37  (KowWin est)
  Log Kaw used:  -19.726  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.096
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9538
   Biowin2 (Non-Linear Model)     :   0.8816
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0973  (months      )
   Biowin4 (Primary Survey Model) :   3.6100  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1184
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0832
 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):  3.13E-010 Pa (2.35E-012 mm Hg)
  Log Koa (Koawin est  ): 21.096
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.57E+003 
       Octanol/air (Koa) model:  3.06E+008 
   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 =  50.3113 E-12 cm3/molecule-sec
      Half-Life =     0.213 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.551 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    :  1.209E+004
      Log Koc:  4.083 

 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 = 0.353 (BCF = 2.254)
       log Kow used: 1.37 (estimated)

 Volatilization from Water:
    Henry LC:  4.6E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.699E+018  hours   (1.124E+017 days)
    Half-Life from Model Lake : 2.944E+019  hours   (1.227E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       3.47e-009       5.1          1000       
   Water     37.3            1.44e+003    1000       
   Soil      62.6            2.88e+003    1000       
   Sediment  0.0898          1.3e+004     0          
     Persistence Time: 1.42e+003 hr

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