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Search term: GJIRIQBRSTYPSF-UHFFFAOYSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | N-t-Butylpyrrole | C8H13N

N-t-Butylpyrrole

  • Molecular FormulaC8H13N
  • Average mass123.196 Da
  • Monoisotopic mass123.104797 Da
  • ChemSpider ID122102

More details:






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

1-(2-Methyl-2-propanyl)-1H-pyrrol [German] [ACD/IUPAC Name]
1-(2-Methyl-2-propanyl)-1H-pyrrole [ACD/IUPAC Name]
1-(2-Méthyl-2-propanyl)-1H-pyrrole [French] [ACD/IUPAC Name]
1-(tert-butyl)-1H-pyrrole
1H-Pyrrole, 1-(1,1-dimethylethyl)- [ACD/Index Name]
1-tert-Butyl-1H-pyrrole
1-TERT-BUTYLPYRROLE
24764-40-7 [RN]
N-t-Butylpyrrole
[24764-40-7]
More...

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

ZINC02146787 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.8±0.1 g/cm3
Boiling Point: 156.4±9.0 °C at 760 mmHg
Vapour Pressure: 3.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.7±3.0 kJ/mol
Flash Point: 48.4±18.7 °C
Index of Refraction: 1.471
Molar Refractivity: 40.8±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.44
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 53.29
ACD/KOC (pH 5.5): 599.17
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 53.29
ACD/KOC (pH 7.4): 599.17
Polar Surface Area: 5 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 27.6±7.0 dyne/cm
Molar Volume: 146.1±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) =  2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  152.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -21.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.54  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  406
       log Kow used: 2.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  958.75 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.53E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.413E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.79  (KowWin est)
  Log Kaw used:  -1.732  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.522
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5050
   Biowin2 (Non-Linear Model)     :   0.3861
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7148  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5166  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4473
   Biowin6 (MITI Non-Linear Model):   0.4767
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1186
 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):  431 Pa (3.23 mm Hg)
  Log Koa (Koawin est  ): 4.522
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.97E-009 
       Octanol/air (Koa) model:  8.17E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.52E-007 
       Mackay model           :  5.57E-007 
       Octanol/air (Koa) model:  6.53E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.5018 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.162 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 4.04E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  640.2
      Log Koc:  2.806 

 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 = 1.447 (BCF = 27.99)
       log Kow used: 2.79 (estimated)

 Volatilization from Water:
    Henry LC:  0.000453 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.567  hours
    Half-Life from Model Lake :      121.1  hours   (5.045 days)

 Removal In Wastewater Treatment:
    Total removal:              20.17  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.72  percent
    Total to Air:               16.35  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.364           2.32         1000       
   Water     18.2            900          1000       
   Soil      81.2            1.8e+003     1000       
   Sediment  0.264           8.1e+003     0          
     Persistence Time: 569 hr




                    

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