ChemSpider 2D Image | 2-[2-(2,5-Dimethyl-1H-pyrrol-1-yl)-3-thienyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine | C18H18N4S

2-[2-(2,5-Dimethyl-1H-pyrrol-1-yl)-3-thienyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine

  • Molecular FormulaC18H18N4S
  • Average mass322.427 Da
  • Monoisotopic mass322.125214 Da
  • ChemSpider ID1226022

More details:

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

2-[2-(2,5-Dimethyl-1H-pyrrol-1-yl)-3-thienyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin [German] [ACD/IUPAC Name]
2-[2-(2,5-Dimethyl-1H-pyrrol-1-yl)-3-thienyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine [ACD/IUPAC Name]
2-[2-(2,5-Diméthyl-1H-pyrrol-1-yl)-3-thiényl]-5,7-diméthylpyrazolo[1,5-a]pyrimidine [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine, 2-[2-(2,5-dimethyl-1H-pyrrol-1-yl)-3-thienyl]-5,7-dimethyl- [ACD/Index Name]
1-(3-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl}thiophen-2-yl)-2,5-dimethyl-1H-pyrrole
1-(3-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl}thiophen-2-yl)-2,5-dimethylpyrrole
439111-41-8 [RN]
MFCD03012304 [MDL number]

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

MLS000541261 [DBID]
SMR000126119 [DBID]
ZINC01398929 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.697
Molar Refractivity: 96.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.47
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 642.59
ACD/KOC (pH 5.5): 3560.58
ACD/LogD (pH 7.4): 4.00
ACD/BCF (pH 7.4): 642.60
ACD/KOC (pH 7.4): 3560.64
Polar Surface Area: 63 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 47.6±7.0 dyne/cm
Molar Volume: 250.3±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) =  5.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.52E-010  (Modified Grain method)
    Subcooled liquid VP: 6.88E-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):  0.357
       log Kow used: 5.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.9501 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.54E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.012E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.16  (KowWin est)
  Log Kaw used:  -12.731  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.891
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8127
   Biowin2 (Non-Linear Model)     :   0.6767
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1872  (months      )
   Biowin4 (Primary Survey Model) :   3.1084  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0319
   Biowin6 (MITI Non-Linear Model):   0.0079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2236
 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):  9.17E-006 Pa (6.88E-008 mm Hg)
  Log Koa (Koawin est  ): 17.891
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.327 
       Octanol/air (Koa) model:  1.91E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.922 
       Mackay model           :  0.963 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 328.8900 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.415 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.943 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.668E+004
      Log Koc:  4.564 

 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 = 3.271 (BCF = 1868)
       log Kow used: 5.16 (estimated)

 Volatilization from Water:
    Henry LC:  4.54E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.316E+011  hours   (9.649E+009 days)
    Half-Life from Model Lake : 2.526E+012  hours   (1.053E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              82.17  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.46  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       3.08e-007       0.78         1000       
   Water     5.5             1.44e+003    1000       
   Soil      70.8            2.88e+003    1000       
   Sediment  23.7            1.3e+004     0          
     Persistence Time: 3.71e+003 hr

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