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Search term: C21H41NO (Found by molecular formula)
ChemSpider 2D Image | N,N-Dioctylcyclobutanecarboxamide | C21H41NO

N,N-Dioctylcyclobutanecarboxamide

  • Molecular FormulaC21H41NO
  • Average mass323.556 Da
  • Monoisotopic mass323.318817 Da
  • ChemSpider ID464634

More details:

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

Cyclobutanecarboxamide, N,N-dioctyl- [ACD/Index Name]
N,N-Dioctylcyclobutancarboxamid [German] [ACD/IUPAC Name]
N,N-Dioctylcyclobutanecarboxamide [ACD/IUPAC Name]
N,N-Dioctylcyclobutanecarboxamide [French] [ACD/IUPAC Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 433.6±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.0±3.0 kJ/mol
Flash Point: 178.3±10.8 °C
Index of Refraction: 1.477
Molar Refractivity: 100.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 7.62
ACD/LogD (pH 5.5): 7.41
ACD/BCF (pH 5.5): 251628.97
ACD/KOC (pH 5.5): 255528.16
ACD/LogD (pH 7.4): 7.41
ACD/BCF (pH 7.4): 251629.25
ACD/KOC (pH 7.4): 255528.44
Polar Surface Area: 20 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 35.4±3.0 dyne/cm
Molar Volume: 357.1±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) =  7.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.12E-007  (Modified Grain method)
    Subcooled liquid VP: 6.36E-006 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):  0.002475
       log Kow used: 7.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0062957 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.94E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.087E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.68  (KowWin est)
  Log Kaw used:  -3.920  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.600
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0205
   Biowin2 (Non-Linear Model)     :   0.9918
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0266  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1245  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6404
   Biowin6 (MITI Non-Linear Model):   0.6687
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4831
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000848 Pa (6.36E-006 mm Hg)
  Log Koa (Koawin est  ): 11.600
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00354 
       Octanol/air (Koa) model:  0.0977 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.113 
       Mackay model           :  0.221 
       Octanol/air (Koa) model:  0.887 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.7040 E-12 cm3/molecule-sec
      Half-Life =     0.239 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.871 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.167 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.694E+005
      Log Koc:  5.568 

 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 = 2.381 (BCF = 240.7)
       log Kow used: 7.68 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      360.1  hours   (15 days)
    Half-Life from Model Lake :       4079  hours   (169.9 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.197           5.74         1000       
   Water     3.81            360          1000       
   Soil      28.6            720          1000       
   Sediment  67.3            3.24e+003    0          
     Persistence Time: 1.25e+003 hr

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