ChemSpider 2D Image | 2-(3,4-Dimethylphenyl)pyrrolidine | C12H17N

2-(3,4-Dimethylphenyl)pyrrolidine

  • Molecular FormulaC12H17N
  • Average mass175.270 Da
  • Monoisotopic mass175.136093 Da
  • ChemSpider ID3902541

More details:

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

2-(3,4-Dimethylphenyl)pyrrolidin [German] [ACD/IUPAC Name]
2-(3,4-Dimethylphenyl)pyrrolidine [ACD/IUPAC Name]
2-(3,4-Diméthylphényl)pyrrolidine [French] [ACD/IUPAC Name]
881040-12-6 [RN]
Pyrrolidine, 2-(3,4-dimethylphenyl)- [ACD/Index Name]
[881040-12-6] [RN]
1217858-49-5 [RN]
1241677-33-7 [RN]
142425-97-6 [RN]
2-(3,4-Dimethylphenyl)pyrrole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD05189449 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 282.0±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.1±3.0 kJ/mol
Flash Point: 127.2±16.9 °C
Index of Refraction: 1.528
Molar Refractivity: 55.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.70
ACD/LogD (pH 5.5): -0.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.72
Polar Surface Area: 12 Å2
Polarizability: 22.2±0.5 10-24cm3
Surface Tension: 35.1±3.0 dyne/cm
Molar Volume: 181.5±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  280.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00191  (Modified Grain method)
    Subcooled liquid VP: 0.00545 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):  701.2
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  688.05 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.282E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -4.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.715
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9273
   Biowin2 (Non-Linear Model)     :   0.9418
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6866  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5011  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3810
   Biowin6 (MITI Non-Linear Model):   0.2948
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3434
 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):  0.727 Pa (0.00545 mm Hg)
  Log Koa (Koawin est  ): 7.715
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.13E-006 
       Octanol/air (Koa) model:  1.27E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000149 
       Mackay model           :  0.00033 
       Octanol/air (Koa) model:  0.00102 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.9252 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.272 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00024 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5122
      Log Koc:  3.709 

 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 = 1.938 (BCF = 86.72)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      611.7  hours   (25.49 days)
    Half-Life from Model Lake :       6784  hours   (282.7 days)

 Removal In Wastewater Treatment:
    Total removal:              11.59  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       0.113           2.54         1000       
   Water     18.2            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  1.12            8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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