ChemSpider 2D Image | N,N'-1,8-Octanediylbis(3,4-dimethylbenzamide) | C26H36N2O2

N,N'-1,8-Octanediylbis(3,4-dimethylbenzamide)

  • Molecular FormulaC26H36N2O2
  • Average mass408.576 Da
  • Monoisotopic mass408.277679 Da
  • ChemSpider ID3287199

More details:

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

Benzamide, N,N'-1,8-octanediylbis[3,4-dimethyl- [ACD/Index Name]
N,N'-1,8-Octandiylbis(3,4-dimethylbenzamid) [German] [ACD/IUPAC Name]
N,N'-1,8-Octanediylbis(3,4-dimethylbenzamide) [ACD/IUPAC Name]
N,N'-1,8-Octanediylbis(3,4-diméthylbenzamide) [French] [ACD/IUPAC Name]
438455-72-2 [RN]
AC1N3XNK
AGN-PC-0L4U79
AKOS003307618
DVEGRWPVTICDIN-UHFFFAOYSA-N
MCULE-7939231404
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/13027586 [DBID]
ZINC04613934 [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: 584.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.3±3.0 kJ/mol
    Flash Point: 157.9±30.3 °C
    Index of Refraction: 1.544
    Molar Refractivity: 124.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 5.99
    ACD/LogD (pH 5.5): 5.70
    ACD/BCF (pH 5.5): 12765.23
    ACD/KOC (pH 5.5): 30247.10
    ACD/LogD (pH 7.4): 5.70
    ACD/BCF (pH 7.4): 12765.23
    ACD/KOC (pH 7.4): 30247.10
    Polar Surface Area: 58 Å2
    Polarizability: 49.5±0.5 10-24cm3
    Surface Tension: 40.7±3.0 dyne/cm
    Molar Volume: 395.2±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) =  7.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  625.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.09E-014  (Modified Grain method)
    Subcooled liquid VP: 1.58E-011 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):  0.001914
       log Kow used: 7.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0050876 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.48E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.679E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.20  (KowWin est)
  Log Kaw used:  -9.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.850
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1920
   Biowin2 (Non-Linear Model)     :   0.9926
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8884  (months      )
   Biowin4 (Primary Survey Model) :   3.3950  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3603
   Biowin6 (MITI Non-Linear Model):   0.1079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1514
 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):  2.11E-009 Pa (1.58E-011 mm Hg)
  Log Koa (Koawin est  ): 16.850
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E+003 
       Octanol/air (Koa) model:  1.74E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.8191 E-12 cm3/molecule-sec
      Half-Life =     0.262 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.144 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    :  4.178E+005
      Log Koc:  5.621 

 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 = 3.033 (BCF = 1078)
       log Kow used: 7.20 (estimated)

 Volatilization from Water:
    Henry LC:  5.48E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.16E+008  hours   (8.998E+006 days)
    Half-Life from Model Lake : 2.356E+009  hours   (9.816E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.92  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.14  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       0.0437          6.29         1000       
   Water     1.44            1.44e+003    1000       
   Soil      33.6            2.88e+003    1000       
   Sediment  64.9            1.3e+004     0          
     Persistence Time: 4.94e+003 hr

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