ChemSpider 2D Image | 2,5-Dimethyl-1-propylpyrrole | C9H15N

2,5-Dimethyl-1-propylpyrrole

  • Molecular FormulaC9H15N
  • Average mass137.222 Da
  • Monoisotopic mass137.120453 Da
  • ChemSpider ID459757

More details:

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

1H-Pyrrole, 2,5-dimethyl-1-propyl- [ACD/Index Name]
2,5-Dimethyl-1-propyl-1H-pyrrol [German] [ACD/IUPAC Name]
2,5-Dimethyl-1-propyl-1H-pyrrole [ACD/IUPAC Name]
2,5-Diméthyl-1-propyl-1H-pyrrole [French] [ACD/IUPAC Name]
2,5-Dimethyl-1-propylpyrrole
20282-39-7 [RN]
MFCD04618252 [MDL number]
pyrrole, 2,5-dimethyl-1-propyl-

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

ZINC03886784 [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: 205.1±9.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.3±3.0 kJ/mol
Flash Point: 77.9±18.7 °C
Index of Refraction: 1.484
Molar Refractivity: 44.9±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.19
ACD/LogD (pH 5.5): 3.01
ACD/BCF (pH 5.5): 113.98
ACD/KOC (pH 5.5): 1032.50
ACD/LogD (pH 7.4): 3.01
ACD/BCF (pH 7.4): 113.98
ACD/KOC (pH 7.4): 1032.50
Polar Surface Area: 5 Å2
Polarizability: 17.8±0.5 10-24cm3
Surface Tension: 27.3±7.0 dyne/cm
Molar Volume: 156.9±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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  194.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  7.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.468  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  87.69
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  132.94 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.15E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.637E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -1.770  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.270
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7916
   Biowin2 (Non-Linear Model)     :   0.9015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7462  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5127  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5025
   Biowin6 (MITI Non-Linear Model):   0.5738
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1259
 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):  56.9 Pa (0.427 mm Hg)
  Log Koa (Koawin est  ): 5.270
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.27E-008 
       Octanol/air (Koa) model:  4.57E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.9E-006 
       Mackay model           :  4.22E-006 
       Octanol/air (Koa) model:  3.66E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.7369 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.633 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 3.06E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1415
      Log Koc:  3.151 

 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 = 1.997 (BCF = 99.36)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  0.000415 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.848  hours
    Half-Life from Model Lake :      129.3  hours   (5.387 days)

 Removal In Wastewater Treatment:
    Total removal:              25.94  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    11.92  percent
    Total to Air:               13.86  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.112           1.27         1000       
   Water     11.9            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.861           8.1e+003     0          
     Persistence Time: 853 hr

Click to predict properties on the Chemicalize site


Advertisement