ChemSpider 2D Image | 2-[(3-Methoxy-4-nitro-1H-pyrazol-1-yl)methyl]-9-(2-methyl-2-propanyl)-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine | C20H23N7O3S

2-[(3-Methoxy-4-nitro-1H-pyrazol-1-yl)methyl]-9-(2-methyl-2-propanyl)-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine

  • Molecular FormulaC20H23N7O3S
  • Average mass441.507 Da
  • Monoisotopic mass441.158295 Da
  • ChemSpider ID12528805

More details:

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

[1]Benzothieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine, 9-(1,1-dimethylethyl)-8,9,10,11-tetrahydro-2-[(3-methoxy-4-nitro-1H-pyrazol-1-yl)methyl]- [ACD/Index Name]
2-[(3-Methoxy-4-nitro-1H-pyrazol-1-yl)methyl]-9-(2-methyl-2-propanyl)-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin [German] [ACD/IUPAC Name]
2-[(3-Methoxy-4-nitro-1H-pyrazol-1-yl)methyl]-9-(2-methyl-2-propanyl)-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine [ACD/IUPAC Name]
2-[(3-Méthoxy-4-nitro-1H-pyrazol-1-yl)méthyl]-9-(2-méthyl-2-propanyl)-8,9,10,11-tétrahydro[1]benzothiéno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine [French] [ACD/IUPAC Name]
1-{[9-(tert-butyl)(4,8,9,10,11-pentahydrobenzo[b]thiopheno[2,3-d]1,2,4-triazolo[1,5-e]pyrimidin-2-yl)]methyl}-3-methoxy-4-nitropyrazole
8-tert-Butyl-2-(3-methoxy-4-nitro-pyrazol-1-ylmethyl)-7,8,9,10-tetrahydro-6-thia-1,3,3a,5-tetraaza-cyclopenta[c]fluorene
9-tert-butyl-2-[(3-methoxy-4-nitro-1H-pyrazol-1-yl)methyl]-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.772
Molar Refractivity: 116.8±0.5 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 5.82
ACD/LogD (pH 5.5): 4.90
ACD/BCF (pH 5.5): 3127.70
ACD/KOC (pH 5.5): 11052.88
ACD/LogD (pH 7.4): 4.90
ACD/BCF (pH 7.4): 3127.71
ACD/KOC (pH 7.4): 11052.93
Polar Surface Area: 144 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 65.9±7.0 dyne/cm
Molar Volume: 280.4±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) =  5.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.38E-013  (Modified Grain method)
    Subcooled liquid VP: 1.39E-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):  0.0015
       log Kow used: 5.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.572 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.696E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.33  (KowWin est)
  Log Kaw used:  -14.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.506
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2896
   Biowin2 (Non-Linear Model)     :   0.0165
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6340  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8890  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6429
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3748
 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):  1.85E-008 Pa (1.39E-010 mm Hg)
  Log Koa (Koawin est  ): 19.506
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  162 
       Octanol/air (Koa) model:  7.87E+006 
   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 =  51.8121 E-12 cm3/molecule-sec
      Half-Life =     0.206 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.477 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    :  1.804E+005
      Log Koc:  5.256 

 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 = 3.403 (BCF = 2530)
       log Kow used: 5.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.547E+012  hours   (3.145E+011 days)
    Half-Life from Model Lake : 8.234E+013  hours   (3.431E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              85.72  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.99  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       2.35e-006       4.95         1000       
   Water     2.29            4.32e+003    1000       
   Soil      75.2            8.64e+003    1000       
   Sediment  22.6            3.89e+004    0          
     Persistence Time: 1.05e+004 hr

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