ChemSpider 2D Image | MFCD00043337 | C28H48N2O3

MFCD00043337

  • Molecular FormulaC28H48N2O3
  • Average mass460.692 Da
  • Monoisotopic mass460.366486 Da
  • ChemSpider ID168828

More details:

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

2,2'-Oxybis(N,N-dicyclohexylacetamid) [German] [ACD/IUPAC Name]
2,2'-Oxybis(N,N-dicyclohexylacetamide) [ACD/IUPAC Name]
2,2'-Oxybis(N,N-dicyclohexylacétamide) [French] [ACD/IUPAC Name]
74267-27-9 [RN]
Acetamide, 2,2'-oxybis[N,N-dicyclohexyl- [ACD/Index Name]
MFCD00043337
N,N,N',N'-Tetra[cyclohexyl]diglycolic acid diamide
N,N,N',N'-tetracyclohexyl-3-oxapentanediamide
N,N-Dicyclohexyl-2-[(dicyclohexylcarbamoyl)methoxy]acetamide
N,N,N′,N′-Tetra[cyclohexyl]diglycolic acid diamide
More...

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

6491651 [DBID]
ETH 129 [DBID]
21193_FLUKA [DBID]
Eth-129 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 613.7±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.1±3.0 kJ/mol
Flash Point: 325.0±28.4 °C
Index of Refraction: 1.537
Molar Refractivity: 133.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 7.04
ACD/LogD (pH 5.5): 5.71
ACD/BCF (pH 5.5): 12942.38
ACD/KOC (pH 5.5): 30546.94
ACD/LogD (pH 7.4): 5.71
ACD/BCF (pH 7.4): 12942.40
ACD/KOC (pH 7.4): 30546.97
Polar Surface Area: 50 Å2
Polarizability: 52.8±0.5 10-24cm3
Surface Tension: 45.6±5.0 dyne/cm
Molar Volume: 426.7±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) =  7.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-012  (Modified Grain method)
    Subcooled liquid VP: 4.08E-010 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):  0.0005166
       log Kow used: 7.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.6959 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.01E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.924E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.49  (KowWin est)
  Log Kaw used:  -7.785  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.275
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6012
   Biowin2 (Non-Linear Model)     :   0.1708
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0640  (months      )
   Biowin4 (Primary Survey Model) :   3.5842  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1394
   Biowin6 (MITI Non-Linear Model):   0.0173
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7474
 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):  5.44E-008 Pa (4.08E-010 mm Hg)
  Log Koa (Koawin est  ): 15.275
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  55.1 
       Octanol/air (Koa) model:  462 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.9415 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.117 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1208
      Log Koc:  3.082 

 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 = 4.145 (BCF = 1.397e+004)
       log Kow used: 7.49 (estimated)

 Volatilization from Water:
    Henry LC:  4.01E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.134E+006  hours   (1.306E+005 days)
    Half-Life from Model Lake : 3.419E+007  hours   (1.425E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       0.0198          2.23         1000       
   Water     1.42            1.44e+003    1000       
   Soil      31.4            2.88e+003    1000       
   Sediment  67.2            1.3e+004     0          
     Persistence Time: 4.77e+003 hr

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