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ChemSpider 2D Image | 1-(2,6-Diethylphenyl)-1H-pyrrole | C14H17N

1-(2,6-Diethylphenyl)-1H-pyrrole

  • Molecular FormulaC14H17N
  • Average mass199.292 Da
  • Monoisotopic mass199.136093 Da
  • ChemSpider ID3902497

More details:

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

1-(2,6-Diethylphenyl)-1H-pyrrol [German] [ACD/IUPAC Name]
1-(2,6-Diethylphenyl)-1H-pyrrole [ACD/IUPAC Name]
1-(2,6-Diéthylphényl)-1H-pyrrole [French] [ACD/IUPAC Name]
1H-Pyrrole, 1-(2,6-diethylphenyl)- [ACD/Index Name]
881041-50-5 [RN]
1-(2,6-diethylphenyl)pyrrole
MFCD06653279 [MDL number]
QA-1653

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

ZINC04237695 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 312.8±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.2±3.0 kJ/mol
Flash Point: 143.0±24.8 °C
Index of Refraction: 1.537
Molar Refractivity: 65.6±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.06
ACD/LogD (pH 5.5): 4.51
ACD/BCF (pH 5.5): 1566.83
ACD/KOC (pH 5.5): 6738.97
ACD/LogD (pH 7.4): 4.51
ACD/BCF (pH 7.4): 1566.83
ACD/KOC (pH 7.4): 6738.97
Polar Surface Area: 5 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 33.3±7.0 dyne/cm
Molar Volume: 210.0±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) =  4.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000291  (Modified Grain method)
    Subcooled liquid VP: 0.00105 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):  4.112
       log Kow used: 4.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4419 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.08E-008  atm-m3/mole
   Group Method:   2.81E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.856E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.72  (KowWin est)
  Log Kaw used:  -5.538  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.258
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7620
   Biowin2 (Non-Linear Model)     :   0.7913
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6090  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4231  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0662
   Biowin6 (MITI Non-Linear Model):   0.0693
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2346
 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):  0.14 Pa (0.00105 mm Hg)
  Log Koa (Koawin est  ): 10.258
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14E-005 
       Octanol/air (Koa) model:  0.00445 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000773 
       Mackay model           :  0.00171 
       Octanol/air (Koa) model:  0.262 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.8034 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.062 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00124 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.458E+004
      Log Koc:  4.539 

 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 = 2.934 (BCF = 859.2)
       log Kow used: 4.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      295.6  hours   (12.32 days)
    Half-Life from Model Lake :       3343  hours   (139.3 days)

 Removal In Wastewater Treatment:
    Total removal:              66.92  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    66.27  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0798          2.12         1000       
   Water     13.8            900          1000       
   Soil      69              1.8e+003     1000       
   Sediment  17              8.1e+003     0          
     Persistence Time: 1.26e+003 hr

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