Found 1 result

Search term: VRCZCKZILHBDEY (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 1-(4-Butylphenyl)-1H-pyrrole | C14H17N

1-(4-Butylphenyl)-1H-pyrrole

  • Molecular FormulaC14H17N
  • Average mass199.292 Da
  • Monoisotopic mass199.136093 Da
  • ChemSpider ID3902529

More details:

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

1-(4-Butylphenyl)-1H-pyrrol [German] [ACD/IUPAC Name]
1-(4-Butylphenyl)-1H-pyrrole [ACD/IUPAC Name]
1-(4-Butylphényl)-1H-pyrrole [French] [ACD/IUPAC Name]
1H-Pyrrole, 1-(4-butylphenyl)- [ACD/Index Name]
383137-88-0 [RN]
1-(4-Butyl-phenyl)-1H-pyrrole
1-(4-butylphenyl)pyrrole
1-(4-BUTYLPHENYL)PYRROLE|1-(4-BUTYLPHENYL)-1H-PYRROLE
MFCD02665265 [MDL number]
QA-1396

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

ZINC04237712 [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: 299.1±19.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.8±3.0 kJ/mol
    Flash Point: 134.7±21.5 °C
    Index of Refraction: 1.536
    Molar Refractivity: 65.7±0.5 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.13
    ACD/LogD (pH 5.5): 4.56
    ACD/BCF (pH 5.5): 1720.37
    ACD/KOC (pH 5.5): 7205.35
    ACD/LogD (pH 7.4): 4.56
    ACD/BCF (pH 7.4): 1720.37
    ACD/KOC (pH 7.4): 7205.35
    Polar Surface Area: 5 Å2
    Polarizability: 26.1±0.5 10-24cm3
    Surface Tension: 34.7±7.0 dyne/cm
    Molar Volume: 210.8±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) =  4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000336  (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):  4.593
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3772 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.51E-008  atm-m3/mole
   Group Method:   3.38E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.918E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -5.459  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.119
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8158
   Biowin2 (Non-Linear Model)     :   0.9308
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9822  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7607  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2285
   Biowin6 (MITI Non-Linear Model):   0.1805
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3945
 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  ): 10.119
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14E-005 
       Octanol/air (Koa) model:  0.00323 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000773 
       Mackay model           :  0.00171 
       Octanol/air (Koa) model:  0.205 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.0048 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.088 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    :  3.608E+004
      Log Koc:  4.557 

 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 = 2.891 (BCF = 777.7)
       log Kow used: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:        246  hours   (10.25 days)
    Half-Life from Model Lake :       2802  hours   (116.7 days)

 Removal In Wastewater Treatment:
    Total removal:              64.14  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.50  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.198           2.18         1000       
   Water     21              360          1000       
   Soil      67.3            720          1000       
   Sediment  11.4            3.24e+003    0          
     Persistence Time: 515 hr

    Click to predict properties on the Chemicalize site


    Advertisement