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ChemSpider 2D Image | 1-Methyl-2,5-di(2-thienyl)-3-(3-thienyl)-1H-pyrrole | C17H13NS3

1-Methyl-2,5-di(2-thienyl)-3-(3-thienyl)-1H-pyrrole

  • Molecular FormulaC17H13NS3
  • Average mass327.487 Da
  • Monoisotopic mass327.020996 Da
  • ChemSpider ID334137

More details:

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

1H-Pyrrole, 1-methyl-2,5-di-2-thienyl-3-(3-thienyl)- [ACD/Index Name]
1-Methyl-2,5-di(2-thienyl)-3-(3-thienyl)-1H-pyrrol [German] [ACD/IUPAC Name]
1-Methyl-2,5-di(2-thienyl)-3-(3-thienyl)-1H-pyrrole [ACD/IUPAC Name]
1-Méthyl-2,5-di(2-thiényl)-3-(3-thiényl)-1H-pyrrole [French] [ACD/IUPAC Name]

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

AIDS141676 [DBID]
AIDS-141676 [DBID]
NCI60_020124 [DBID]
NSC657766 [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: 397.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.2±3.0 kJ/mol
Flash Point: 194.1±27.9 °C
Index of Refraction: 1.728
Molar Refractivity: 97.9±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.18
ACD/LogD (pH 5.5): 5.95
ACD/BCF (pH 5.5): 19538.13
ACD/KOC (pH 5.5): 41020.45
ACD/LogD (pH 7.4): 5.95
ACD/BCF (pH 7.4): 19538.13
ACD/KOC (pH 7.4): 41020.45
Polar Surface Area: 90 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 54.2±7.0 dyne/cm
Molar Volume: 245.7±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) =  6.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.65E-010  (Modified Grain method)
    Subcooled liquid VP: 2.64E-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):  0.04472
       log Kow used: 6.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.03535 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.553E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.18  (KowWin est)
  Log Kaw used:  -6.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.419
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5916
   Biowin2 (Non-Linear Model)     :   0.1623
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4755  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3753  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1795
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1978
 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):  3.52E-006 Pa (2.64E-008 mm Hg)
  Log Koa (Koawin est  ): 12.419
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.852 
       Octanol/air (Koa) model:  0.644 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.1360 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.328E+006
      Log Koc:  6.123 

 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 = 4.058 (BCF = 1.142e+004)
       log Kow used: 6.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.514E+004  hours   (3131 days)
    Half-Life from Model Lake : 8.199E+005  hours   (3.416E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              92.79  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.01  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       0.0214          1.28         1000       
   Water     3.38            900          1000       
   Soil      34.1            1.8e+003     1000       
   Sediment  62.5            8.1e+003     0          
     Persistence Time: 2.67e+003 hr

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