ChemSpider 2D Image | 2,5-Dimethylpyrrolidine | C6H13N

2,5-Dimethylpyrrolidine

  • Molecular FormulaC6H13N
  • Average mass99.174 Da
  • Monoisotopic mass99.104797 Da
  • ChemSpider ID86698

More details:

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

2,5-Dimethylpyrrolidin [German] [ACD/IUPAC Name]
2,5-Dimethylpyrrolidine [ACD/IUPAC Name]
2,5-Diméthylpyrrolidine [French] [ACD/IUPAC Name]
2,5-DIMETHYLPYRROLIDINE, (2R,5R)-
2,5-DIMETHYLPYRROLIDINE, (2S,5S)-
2,5-DIMETHYLPYRROLIDINE, CIS-
2,5-DIMETHYLPYRROLIDINE, TRANS-
222-178-0 [EINECS]
3378-71-0 [RN]
MFCD00005254 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

9252709XHC [DBID]
C5354Q1C1X [DBID]
D183806_ALDRICH [DBID]
F83Q3508MI [DBID]
NSC49109 [DBID]
X0N1U8C403 [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: 106.5±0.0 °C at 760 mmHg
    Vapour Pressure: 28.2±0.2 mmHg at 25°C
    Enthalpy of Vaporization: 34.5±3.0 kJ/mol
    Flash Point: 7.2±0.0 °C
    Index of Refraction: 1.415
    Molar Refractivity: 31.2±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.35
    ACD/LogD (pH 5.5): -1.75
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.70
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 12 Å2
    Polarizability: 12.4±0.5 10-24cm3
    Surface Tension: 22.5±3.0 dyne/cm
    Molar Volume: 124.7±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) =  1.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  135.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -19.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.84  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.885e+004
       log Kow used: 1.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0473e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.739E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.53  (KowWin est)
  Log Kaw used:  -3.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.561
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8542
   Biowin2 (Non-Linear Model)     :   0.9376
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0044  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7479  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5155
   Biowin6 (MITI Non-Linear Model):   0.4088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6931
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  964 Pa (7.23 mm Hg)
  Log Koa (Koawin est  ): 4.561
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.11E-009 
       Octanol/air (Koa) model:  8.93E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.12E-007 
       Mackay model           :  2.49E-007 
       Octanol/air (Koa) model:  7.15E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.5486 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.372 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.81E-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 = 0.480 (BCF = 3.02)
       log Kow used: 1.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      26.59  hours   (1.108 days)
    Half-Life from Model Lake :      373.6  hours   (15.57 days)

 Removal In Wastewater Treatment:
    Total removal:               3.20  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  percent
    Total to Air:                1.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.45            2.74         1000       
   Water     38.5            360          1000       
   Soil      61              720          1000       
   Sediment  0.0929          3.24e+003    0          
     Persistence Time: 346 hr

    Click to predict properties on the Chemicalize site


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