ChemSpider 2D Image | MFCD00224899 | C16H33N

MFCD00224899

  • Molecular FormulaC16H33N
  • Average mass239.440 Da
  • Monoisotopic mass239.261307 Da
  • ChemSpider ID2962401

More details:

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

1-Dodecylpyrrolidin [German] [ACD/IUPAC Name]
1-Dodecylpyrrolidine [ACD/IUPAC Name]
1-DODECYL-PYRROLIDINE
1-Dodécylpyrrolidine [French] [ACD/IUPAC Name]
MFCD00224899
Pyrrolidine, 1-dodecyl- [ACD/Index Name]
2915-94-8 [RN]
dodecylpyrrolidine
N-dodecyl pyrrolidine

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

Density: 0.8±0.1 g/cm3
Boiling Point: 293.5±3.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.3±3.0 kJ/mol
Flash Point: 161.3±3.5 °C
Index of Refraction: 1.462
Molar Refractivity: 77.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 6.61
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 19.89
ACD/KOC (pH 5.5): 39.02
ACD/LogD (pH 7.4): 3.25
ACD/BCF (pH 7.4): 35.99
ACD/KOC (pH 7.4): 70.62
Polar Surface Area: 3 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 31.3±3.0 dyne/cm
Molar Volume: 282.4±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) =  6.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  304.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  74.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000521  (Modified Grain method)
    Subcooled liquid VP: 0.00152 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):  1.124
       log Kow used: 6.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0988 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.41E-004  atm-m3/mole
   Group Method:   8.10E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.460E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.31  (KowWin est)
  Log Kaw used:  -1.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.892
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5367
   Biowin2 (Non-Linear Model)     :   0.3163
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7136  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4833  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5378
   Biowin6 (MITI Non-Linear Model):   0.6138
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8302
 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):  0.203 Pa (0.00152 mm Hg)
  Log Koa (Koawin est  ): 7.892
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.48E-005 
       Octanol/air (Koa) model:  1.91E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000534 
       Mackay model           :  0.00118 
       Octanol/air (Koa) model:  0.00153 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.2018 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.209 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000859 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.423E+004
      Log Koc:  4.734 

 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 = 2.659 (BCF = 456.1)
       log Kow used: 6.31 (estimated)

 Volatilization from Water:
    Henry LC:  0.00081 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.698  hours
    Half-Life from Model Lake :      159.2  hours   (6.632 days)

 Removal In Wastewater Treatment:
    Total removal:              93.16  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.06  percent
    Total to Air:                0.33  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0547          2.42         1000       
   Water     2.88            900          1000       
   Soil      36              1.8e+003     1000       
   Sediment  61              8.1e+003     0          
     Persistence Time: 2.4e+003 hr

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