ChemSpider 2D Image | 2,7-Bis[(dimethylamino)methyl]-1,8-diphenyl-1,8-octanedione | C26H36N2O2

2,7-Bis[(dimethylamino)methyl]-1,8-diphenyl-1,8-octanedione

  • Molecular FormulaC26H36N2O2
  • Average mass408.576 Da
  • Monoisotopic mass408.277679 Da
  • ChemSpider ID2353654

More details:

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

1,8-Octanedione, 2,7-bis[(dimethylamino)methyl]-1,8-diphenyl- [ACD/Index Name]
2,7-Bis[(dimethylamino)methyl]-1,8-diphenyl-1,8-octandion [German] [ACD/IUPAC Name]
2,7-Bis[(dimethylamino)methyl]-1,8-diphenyl-1,8-octanedione [ACD/IUPAC Name]
2,7-Bis[(diméthylamino)méthyl]-1,8-diphényl-1,8-octanedione [French] [ACD/IUPAC Name]
2,7-bis((dimethylamino)methyl)-1,8-diphenyloctane-1,8-dione
2,7-bis[(dimethylamino)methyl]-1,8-diphenyloctane-1,8-dione

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

Density: 1.0±0.1 g/cm3
Boiling Point: 537.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.4±3.0 kJ/mol
Flash Point: 206.0±22.5 °C
Index of Refraction: 1.544
Molar Refractivity: 124.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 4.49
ACD/LogD (pH 5.5): 0.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.73
ACD/BCF (pH 7.4): 2.46
ACD/KOC (pH 7.4): 10.02
Polar Surface Area: 41 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 41.1±3.0 dyne/cm
Molar Volume: 393.7±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) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.28E-010  (Modified Grain method)
    Subcooled liquid VP: 5.84E-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):  6.901
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61.25 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.34E-015  atm-m3/mole
   Group Method:   1.41E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.230E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -13.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.239
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4123
   Biowin2 (Non-Linear Model)     :   0.0105
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7857  (months      )
   Biowin4 (Primary Survey Model) :   2.6476  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1586
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1094
 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):  7.79E-006 Pa (5.84E-008 mm Hg)
  Log Koa (Koawin est  ): 17.239
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.385 
       Octanol/air (Koa) model:  4.26E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.933 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 224.5559 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.572 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.951 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.069E+005
      Log Koc:  5.029 

 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 = 1.708 (BCF = 51)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-015 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.393E+011  hours   (3.497E+010 days)
    Half-Life from Model Lake : 9.156E+012  hours   (3.815E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              40.99  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    40.58  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       1.34e-007       1.14         1000       
   Water     8.19            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  4.18            1.3e+004     0          
     Persistence Time: 2.98e+003 hr

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