ChemSpider 2D Image | 5-Cyclopropyl-3-(ethylsulfanyl)-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidine | C16H18N4S2

5-Cyclopropyl-3-(ethylsulfanyl)-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidine

  • Molecular FormulaC16H18N4S2
  • Average mass330.471 Da
  • Monoisotopic mass330.097290 Da
  • ChemSpider ID749832

More details:






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

[1]Benzothieno[3,2-e]-1,2,4-triazolo[4,3-c]pyrimidine, 5-cyclopropyl-3-(ethylthio)-8,9,10,11-tetrahydro- [ACD/Index Name]
5-Cyclopropyl-3-(ethylsulfanyl)-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidin [German] [ACD/IUPAC Name]
5-Cyclopropyl-3-(ethylsulfanyl)-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidine [ACD/IUPAC Name]
5-Cyclopropyl-3-(éthylsulfanyl)-8,9,10,11-tétrahydro[1]benzothiéno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidine [French] [ACD/IUPAC Name]

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

ASN 05443709 [DBID]
ZINC00413649 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.883
Molar Refractivity: 92.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.45
ACD/LogD (pH 5.5): 4.74
ACD/BCF (pH 5.5): 2357.21
ACD/KOC (pH 5.5): 9027.30
ACD/LogD (pH 7.4): 4.74
ACD/BCF (pH 7.4): 2357.22
ACD/KOC (pH 7.4): 9027.35
Polar Surface Area: 97 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 71.2±7.0 dyne/cm
Molar Volume: 200.7±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) =  5.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-009  (Modified Grain method)
    Subcooled liquid VP: 8.74E-008 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):  0.006338
       log Kow used: 5.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.8914 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.34E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.821E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.85  (KowWin est)
  Log Kaw used:  -9.586  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.436
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7542
   Biowin2 (Non-Linear Model)     :   0.5118
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2443  (months      )
   Biowin4 (Primary Survey Model) :   3.1654  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2634
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0225
 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):  1.17E-005 Pa (8.74E-008 mm Hg)
  Log Koa (Koawin est  ): 15.436
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.257 
       Octanol/air (Koa) model:  670 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.903 
       Mackay model           :  0.954 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.8642 E-12 cm3/molecule-sec
      Half-Life =     0.634 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.611 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.928 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.724E+005
      Log Koc:  5.435 

 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 = 3.806 (BCF = 6395)
       log Kow used: 5.85 (estimated)

 Volatilization from Water:
    Henry LC:  6.34E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.679E+008  hours   (6.995E+006 days)
    Half-Life from Model Lake : 1.831E+009  hours   (7.631E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              91.39  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.63  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       0.000254        15.2         1000       
   Water     2.8             1.44e+003    1000       
   Soil      53              2.88e+003    1000       
   Sediment  44.2            1.3e+004     0          
     Persistence Time: 4.96e+003 hr




                    

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