ChemSpider 2D Image | 2-(1-Pyrrolidinylmethyl)cyclododecanone | C17H31NO

2-(1-Pyrrolidinylmethyl)cyclododecanone

  • Molecular FormulaC17H31NO
  • Average mass265.434 Da
  • Monoisotopic mass265.240570 Da
  • ChemSpider ID336910

More details:






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

2-(1-Pyrrolidinylmethyl)cyclododecanon [German] [ACD/IUPAC Name]
2-(1-Pyrrolidinylmethyl)cyclododecanone [ACD/IUPAC Name]
2-(1-Pyrrolidinylméthyl)cyclododécanone [French] [ACD/IUPAC Name]
Cyclododecanone, 2-(1-pyrrolidinylmethyl)- [ACD/Index Name]

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

AIDS158272 [DBID]
AIDS-158272 [DBID]
NCI60_022640 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 383.3±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.2±3.0 kJ/mol
Flash Point: 174.1±10.0 °C
Index of Refraction: 1.479
Molar Refractivity: 80.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.59
ACD/LogD (pH 5.5): 1.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.34
ACD/LogD (pH 7.4): 1.75
ACD/BCF (pH 7.4): 3.45
ACD/KOC (pH 7.4): 18.30
Polar Surface Area: 20 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 33.7±3.0 dyne/cm
Molar Volume: 282.8±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) =  4.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.3E-006  (Modified Grain method)
    Subcooled liquid VP: 5.83E-005 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):  24.9
       log Kow used: 4.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  992.98 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-007  atm-m3/mole
   Group Method:   1.34E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.024E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.57  (KowWin est)
  Log Kaw used:  -5.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.803
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4227
   Biowin2 (Non-Linear Model)     :   0.0312
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3353  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1545  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2934
   Biowin6 (MITI Non-Linear Model):   0.1777
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2454
 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):  0.00777 Pa (5.83E-005 mm Hg)
  Log Koa (Koawin est  ): 9.803
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000386 
       Octanol/air (Koa) model:  0.00156 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0137 
       Mackay model           :  0.03 
       Octanol/air (Koa) model:  0.111 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.2755 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.935 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0218 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9552
      Log Koc:  3.980 

 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 = 2.816 (BCF = 654.4)
       log Kow used: 4.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.119E+004  hours   (2966 days)
    Half-Life from Model Lake : 7.767E+005  hours   (3.236E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              59.66  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.11  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0403          1.87         1000       
   Water     12.6            900          1000       
   Soil      76.2            1.8e+003     1000       
   Sediment  11.1            8.1e+003     0          
     Persistence Time: 1.47e+003 hr




                    

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