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Search term: MF = 'C_{24}H_{42}N_{2}O'
ChemSpider 2D Image | 2-Butyl-3-(cyclododecylamino)-2,3,4,5,6,7-hexahydro-1H-isoindol-1-one | C24H42N2O

2-Butyl-3-(cyclododecylamino)-2,3,4,5,6,7-hexahydro-1H-isoindol-1-one

  • Molecular FormulaC24H42N2O
  • Average mass374.603 Da
  • Monoisotopic mass374.329712 Da
  • ChemSpider ID21263750

More details:

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

1H-Isoindol-1-one, 2-butyl-3-(cyclododecylamino)-2,3,4,5,6,7-hexahydro- [ACD/Index Name]
2-Butyl-3-(cyclododecylamino)-2,3,4,5,6,7-hexahydro-1H-isoindol-1-on [German] [ACD/IUPAC Name]
2-Butyl-3-(cyclododecylamino)-2,3,4,5,6,7-hexahydro-1H-isoindol-1-one [ACD/IUPAC Name]
2-Butyl-3-(cyclododécylamino)-2,3,4,5,6,7-hexahydro-1H-isoindol-1-one [French] [ACD/IUPAC Name]
2-butyl-3-(cyclododecylamino)-4,5,6,7-tetrahydro-3H-isoindol-1-one
2-Butyl-3-cyclododecylamino-2,3,4,5,6,7-hexahydro-isoindol-1-one
364341-49-1 [RN]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 548.4±49.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.8±3.0 kJ/mol
    Flash Point: 285.5±29.8 °C
    Index of Refraction: 1.527
    Molar Refractivity: 114.1±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.85
    ACD/LogD (pH 5.5): 4.88
    ACD/BCF (pH 5.5): 1767.21
    ACD/KOC (pH 5.5): 3873.73
    ACD/LogD (pH 7.4): 5.82
    ACD/BCF (pH 7.4): 15155.48
    ACD/KOC (pH 7.4): 33220.90
    Polar Surface Area: 32 Å2
    Polarizability: 45.2±0.5 10-24cm3
    Surface Tension: 41.0±5.0 dyne/cm
    Molar Volume: 371.1±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) =  7.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.97E-010  (Modified Grain method)
    Subcooled liquid VP: 3.54E-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):  0.002802
       log Kow used: 7.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.9793 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.70E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.984E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.25  (KowWin est)
  Log Kaw used:  -5.716  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.966
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0416
   Biowin2 (Non-Linear Model)     :   0.9656
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6399  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8250  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2270
   Biowin6 (MITI Non-Linear Model):   0.0435
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5951
 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):  4.72E-006 Pa (3.54E-008 mm Hg)
  Log Koa (Koawin est  ): 12.966
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.636 
       Octanol/air (Koa) model:  2.27 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.958 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 219.2445 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.585 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.059372 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     34.337 Min
   Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.944E+005
      Log Koc:  5.694 

 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 = 4.462 (BCF = 2.897e+004)
       log Kow used: 7.25 (estimated)

 Volatilization from Water:
    Henry LC:  4.7E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.411E+004  hours   (1005 days)
    Half-Life from Model Lake : 2.632E+005  hours   (1.097E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.93  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.15  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       0.00591         0.384        1000       
   Water     2.04            900          1000       
   Soil      28.7            1.8e+003     1000       
   Sediment  69.2            8.1e+003     0          
     Persistence Time: 3.06e+003 hr

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