ChemSpider 2D Image | N-Benzyl-N-ethyl-3-(phenylsulfonyl)thieno[2,3-e][1,2,3]triazolo[1,5-a]pyrimidin-5-amine | C22H19N5O2S2

N-Benzyl-N-ethyl-3-(phenylsulfonyl)thieno[2,3-e][1,2,3]triazolo[1,5-a]pyrimidin-5-amine

  • Molecular FormulaC22H19N5O2S2
  • Average mass449.549 Da
  • Monoisotopic mass449.098022 Da
  • ChemSpider ID18397568

More details:

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

N-Benzyl-N-ethyl-3-(phenylsulfonyl)thieno[2,3-e][1,2,3]triazolo[1,5-a]pyrimidin-5-amin [German] [ACD/IUPAC Name]
N-Benzyl-N-ethyl-3-(phenylsulfonyl)thieno[2,3-e][1,2,3]triazolo[1,5-a]pyrimidin-5-amine [ACD/IUPAC Name]
N-Benzyl-N-éthyl-3-(phénylsulfonyl)thiéno[2,3-e][1,2,3]triazolo[1,5-a]pyrimidin-5-amine [French] [ACD/IUPAC Name]
Thieno[2,3-e][1,2,3]triazolo[1,5-a]pyrimidin-5-amine, N-ethyl-N-(phenylmethyl)-3-(phenylsulfonyl)- [ACD/Index Name]
(3-Benzenesulfonyl-thieno[2,3-e][1,2,3]triazolo[1,5-a]pyrimidin-5-yl)-benzyl-ethyl-amine
10-(benzenesulfonyl)-N-benzyl-N-ethyl-5-thia-1,8,11,12-tetraazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
892730-27-7 [RN]

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: 1.734
Molar Refractivity: 125.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.53
ACD/LogD (pH 5.5): 3.84
ACD/BCF (pH 5.5): 486.10
ACD/KOC (pH 5.5): 2915.84
ACD/LogD (pH 7.4): 3.84
ACD/BCF (pH 7.4): 486.10
ACD/KOC (pH 7.4): 2915.84
Polar Surface Area: 117 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 62.2±7.0 dyne/cm
Molar Volume: 313.6±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) =  4.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  630.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-014  (Modified Grain method)
    Subcooled liquid VP: 1.16E-011 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):  0.009535
       log Kow used: 4.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1631 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.321E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.79  (KowWin est)
  Log Kaw used:  -15.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.985
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5844
   Biowin2 (Non-Linear Model)     :   0.1192
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9949  (months      )
   Biowin4 (Primary Survey Model) :   2.9209  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6174
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0085
 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):  1.55E-009 Pa (1.16E-011 mm Hg)
  Log Koa (Koawin est  ): 19.985
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94E+003 
       Octanol/air (Koa) model:  2.37E+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 =  40.5951 E-12 cm3/molecule-sec
      Half-Life =     0.263 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.162 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    :  2.754E+006
      Log Koc:  6.440 

 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 = 2.985 (BCF = 965.5)
       log Kow used: 4.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.958E+013  hours   (3.316E+012 days)
    Half-Life from Model Lake : 8.681E+014  hours   (3.617E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              69.95  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    69.33  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       9.51e-006       6.32         1000       
   Water     6.9             1.44e+003    1000       
   Soil      79.9            2.88e+003    1000       
   Sediment  13.2            1.3e+004     0          
     Persistence Time: 3.29e+003 hr

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