ChemSpider 2D Image | MFCD03404120 | C22H28N2O2

MFCD03404120

  • Molecular FormulaC22H28N2O2
  • Average mass352.470 Da
  • Monoisotopic mass352.215088 Da
  • ChemSpider ID1621260

More details:

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

100105-00-8 [RN]
Hexanediamide, N1,N6-bis(2,6-dimethylphenyl)- [ACD/Index Name]
MFCD03404120
N(1),N(6)-BIS(2,6-DIMETHYLPHENYL)HEXANEDIAMIDE
N,N'-Bis(2,6-dimethylphenyl)hexandiamid [German] [ACD/IUPAC Name]
N,N'-Bis(2,6-dimethylphenyl)hexanediamide [ACD/IUPAC Name]
N,N'-Bis(2,6-diméthylphényl)hexanediamide [French] [ACD/IUPAC Name]
N1,N6-bis(2,6-dimethylphenyl)hexanediamide
AC1M2EGC
AGN-PC-0KCZ1N
More...

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

AK-968/41926314 [DBID]
ZINC02767947 [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: 548.6±38.0 °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: 171.8±26.9 °C
    Index of Refraction: 1.600
    Molar Refractivity: 107.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.61
    ACD/LogD (pH 5.5): 3.84
    ACD/BCF (pH 5.5): 488.83
    ACD/KOC (pH 5.5): 2927.16
    ACD/LogD (pH 7.4): 3.84
    ACD/BCF (pH 7.4): 489.04
    ACD/KOC (pH 7.4): 2928.44
    Polar Surface Area: 58 Å2
    Polarizability: 42.6±0.5 10-24cm3
    Surface Tension: 46.2±3.0 dyne/cm
    Molar Volume: 314.6±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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.32E-013  (Modified Grain method)
    Subcooled liquid VP: 2.57E-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):  25.21
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.023821 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.715E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -9.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.715
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2187
   Biowin2 (Non-Linear Model)     :   0.9966
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0124  (months      )
   Biowin4 (Primary Survey Model) :   3.4759  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3296
   Biowin6 (MITI Non-Linear Model):   0.0988
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2554
 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):  3.43E-008 Pa (2.57E-010 mm Hg)
  Log Koa (Koawin est  ): 12.715
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  87.5 
       Octanol/air (Koa) model:  1.27 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.5453 E-12 cm3/molecule-sec
      Half-Life =     0.220 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.644 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    :  6.406E+004
      Log Koc:  4.807 

 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 = 1.442 (BCF = 27.66)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.84E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.87E+008  hours   (1.613E+007 days)
    Half-Life from Model Lake : 4.222E+009  hours   (1.759E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.20  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.09  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       0.0503          5.29         1000       
   Water     13.8            1.44e+003    1000       
   Soil      86              2.88e+003    1000       
   Sediment  0.209           1.3e+004     0          
     Persistence Time: 2.07e+003 hr

    Click to predict properties on the Chemicalize site


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