ChemSpider 2D Image | 2,5-Dihydro-2,5-dimethyl-1H-pyrrole | C6H11N

2,5-Dihydro-2,5-dimethyl-1H-pyrrole

  • Molecular FormulaC6H11N
  • Average mass97.158 Da
  • Monoisotopic mass97.089149 Da
  • ChemSpider ID91310

More details:

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

1H-Pyrrole, 2,5-dihydro-2,5-dimethyl- [ACD/Index Name]
2,5-Dihydro-2,5-dimethyl-1H-pyrrole
2,5-Dimethyl-2,5-dihydro-1H-pyrrol [German] [ACD/IUPAC Name]
2,5-Dimethyl-2,5-dihydro-1H-pyrrole [ACD/IUPAC Name]
2,5-Diméthyl-2,5-dihydro-1H-pyrrole [French] [ACD/IUPAC Name]
261-781-3 [EINECS]
59480-92-1 [RN]
[59480-92-1] [RN]
2, 5-Dimethyl-3-pyrroline
2,5-dimethyl-¦¤3-pyrroline
More...

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

MFCD00005215 [DBID]
151327_ALDRICH [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 124.1±9.0 °C at 760 mmHg
Vapour Pressure: 12.9±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.2±3.0 kJ/mol
Flash Point: 5.0±0.0 °C
Index of Refraction: 1.435
Molar Refractivity: 30.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.86
ACD/LogD (pH 5.5): -1.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.81
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 12 Å2
Polarizability: 12.2±0.5 10-24cm3
Surface Tension: 24.7±3.0 dyne/cm
Molar Volume: 118.0±3.0 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) =  1.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  138.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -18.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.85  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.101e+004
       log Kow used: 1.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  87827 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.622E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.32  (KowWin est)
  Log Kaw used:  -3.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.407
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8551
   Biowin2 (Non-Linear Model)     :   0.9393
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0089  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7508  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4945
   Biowin6 (MITI Non-Linear Model):   0.3259
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7861
 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):  840 Pa (6.3 mm Hg)
  Log Koa (Koawin est  ): 4.407
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.57E-009 
       Octanol/air (Koa) model:  6.27E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.29E-007 
       Mackay model           :  2.86E-007 
       Octanol/air (Koa) model:  5.01E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.8283 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.899 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 2.07E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  132.8
      Log Koc:  2.123 

 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 = 0.314 (BCF = 2.063)
       log Kow used: 1.32 (estimated)

 Volatilization from Water:
    Henry LC:  2E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      29.86  hours   (1.244 days)
    Half-Life from Model Lake :      408.4  hours   (17.02 days)

 Removal In Wastewater Treatment:
    Total removal:               3.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  percent
    Total to Air:                1.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.137           0.779        1000       
   Water     41.4            360          1000       
   Soil      58.4            720          1000       
   Sediment  0.0908          3.24e+003    0          
     Persistence Time: 333 hr

Click to predict properties on the Chemicalize site


Advertisement