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Search term: MF = 'C_{19}H_{34}N_{2}O_{2}'
ChemSpider 2D Image | N-Cyclooctyl-2-methyl-1-(3-methylbutyl)-5-oxoprolinamide | C19H34N2O2

N-Cyclooctyl-2-methyl-1-(3-methylbutyl)-5-oxoprolinamide

  • Molecular FormulaC19H34N2O2
  • Average mass322.486 Da
  • Monoisotopic mass322.262024 Da
  • ChemSpider ID3643091

More details:

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

2-Pyrrolidinecarboxamide, N-cyclooctyl-2-methyl-1-(3-methylbutyl)-5-oxo- [ACD/Index Name]
N-Cyclooctyl-2-methyl-1-(3-methylbutyl)-5-oxoprolinamid [German] [ACD/IUPAC Name]
N-Cyclooctyl-2-methyl-1-(3-methylbutyl)-5-oxoprolinamide [ACD/IUPAC Name]
N-Cyclooctyl-2-méthyl-1-(3-méthylbutyl)-5-oxoprolinamide [French] [ACD/IUPAC Name]
N-CYCLOOCTYL-2-METHYL-1-(3-METHYLBUTYL)-5-OXOPYRROLIDINE-2-CARBOXAMIDE

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

MLS000521061 [DBID]
SMR000131470 [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: 513.7±39.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.5±3.0 kJ/mol
Flash Point: 264.5±27.1 °C
Index of Refraction: 1.510
Molar Refractivity: 93.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.23
ACD/LogD (pH 5.5): 3.86
ACD/BCF (pH 5.5): 506.27
ACD/KOC (pH 5.5): 3001.95
ACD/LogD (pH 7.4): 3.86
ACD/BCF (pH 7.4): 506.28
ACD/KOC (pH 7.4): 3001.95
Polar Surface Area: 49 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 40.3±5.0 dyne/cm
Molar Volume: 313.2±5.0 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) =  3.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.11E-010  (Modified Grain method)
    Subcooled liquid VP: 5.24E-008 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):  4.332
       log Kow used: 3.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  528.15 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.40E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.985E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.89  (KowWin est)
  Log Kaw used:  -6.745  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.635
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8304
   Biowin2 (Non-Linear Model)     :   0.8898
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1660  (months      )
   Biowin4 (Primary Survey Model) :   3.6399  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3130
   Biowin6 (MITI Non-Linear Model):   0.1422
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0272
 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):  6.99E-006 Pa (5.24E-008 mm Hg)
  Log Koa (Koawin est  ): 10.635
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.429 
       Octanol/air (Koa) model:  0.0106 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.939 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  0.459 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.4427 E-12 cm3/molecule-sec
      Half-Life =     0.174 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.089 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.956 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5534
      Log Koc:  3.743 

 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 = 2.294 (BCF = 196.6)
       log Kow used: 3.89 (estimated)

 Volatilization from Water:
    Henry LC:  4.4E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.39E+005  hours   (9957 days)
    Half-Life from Model Lake : 2.607E+006  hours   (1.086E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              25.31  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    25.02  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       0.0758          4.18         1000       
   Water     12              1.44e+003    1000       
   Soil      85.2            2.88e+003    1000       
   Sediment  2.74            1.3e+004     0          
     Persistence Time: 1.93e+003 hr

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