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Search term: MF = 'C_{17}H_{15}N'
ChemSpider 2D Image | 1,2-bis(phenyl)-5-methylpyrrole | C17H15N

1,2-bis(phenyl)-5-methylpyrrole

  • Molecular FormulaC17H15N
  • Average mass233.308 Da
  • Monoisotopic mass233.120453 Da
  • ChemSpider ID228701

More details:

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

1,2-bis(phenyl)-5-methylpyrrole
1H-Pyrrole, 2-methyl-1,5-diphenyl- [ACD/Index Name]
2-Methyl-1,5-diphenyl-1H-pyrrol [German] [ACD/IUPAC Name]
2-Methyl-1,5-diphenyl-1H-pyrrole [ACD/IUPAC Name]
2-Méthyl-1,5-diphényl-1H-pyrrole [French] [ACD/IUPAC Name]
1H-PYRROLE,2-METHYL-1,5-DIPHENYL-
2-methyl-1,5-diphenylpyrrole
3771-57-1 [RN]
438-19-7 [RN]
MFCD02193520
More...

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

AIDS009412 [DBID]
AIDS-009412 [DBID]
NCIOpen2_005843 [DBID]
NSC92086 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 380.9±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.4±3.0 kJ/mol
Flash Point: 184.2±19.3 °C
Index of Refraction: 1.582
Molar Refractivity: 77.0±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.45
ACD/LogD (pH 5.5): 5.18
ACD/BCF (pH 5.5): 5118.29
ACD/KOC (pH 5.5): 15724.75
ACD/LogD (pH 7.4): 5.18
ACD/BCF (pH 7.4): 5118.29
ACD/KOC (pH 7.4): 15724.75
Polar Surface Area: 5 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 38.1±7.0 dyne/cm
Molar Volume: 230.7±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) =  4.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.87E-006  (Modified Grain method)
    Subcooled liquid VP: 2.79E-005 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):  1.716
       log Kow used: 4.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.42875 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.79E-009  atm-m3/mole
   Group Method:   1.12E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.135E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.95  (KowWin est)
  Log Kaw used:  -6.943  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.893
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9473
   Biowin2 (Non-Linear Model)     :   0.9796
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6527  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4524  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1581
   Biowin6 (MITI Non-Linear Model):   0.0786
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2445
 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):  0.00372 Pa (2.79E-005 mm Hg)
  Log Koa (Koawin est  ): 11.893
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000806 
       Octanol/air (Koa) model:  0.192 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0283 
       Mackay model           :  0.0606 
       Octanol/air (Koa) model:  0.939 

 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): 0.0445 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.161E+005
      Log Koc:  5.335 

 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 = 3.115 (BCF = 1302)
       log Kow used: 4.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       7987  hours   (332.8 days)
    Half-Life from Model Lake : 8.725E+004  hours   (3636 days)

 Removal In Wastewater Treatment:
    Total removal:              76.06  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.39  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       0.0411          1.28         1000       
   Water     11.9            900          1000       
   Soil      63.5            1.8e+003     1000       
   Sediment  24.5            8.1e+003     0          
     Persistence Time: 1.41e+003 hr

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