ChemSpider 2D Image | 2-(Adamantan-1-yl)-N,N'-bis(4-methylphenyl)malonamide | C27H32N2O2

2-(Adamantan-1-yl)-N,N'-bis(4-methylphenyl)malonamide

  • Molecular FormulaC27H32N2O2
  • Average mass416.555 Da
  • Monoisotopic mass416.246368 Da
  • ChemSpider ID2108079

More details:

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

2-(Adamantan-1-yl)-N,N'-bis(4-methylphenyl)malonamid [German] [ACD/IUPAC Name]
2-(Adamantan-1-yl)-N,N'-bis(4-methylphenyl)malonamide [ACD/IUPAC Name]
2-(Adamantan-1-yl)-N,N'-bis(4-méthylphényl)malonamide [French] [ACD/IUPAC Name]
Propanediamide, N1,N3-bis(4-methylphenyl)-2-tricyclo[3.3.1.13,7]dec-1-yl- [ACD/Index Name]
2-(1-adamantyl)-N,N'-bis(4-methylphenyl)malonamide
2-(1-adamantyl)-N,N'-bis(4-methylphenyl)propanediamide
2-(1-adamantyl)-N1,N3-bis(4-methylphenyl)malonamide
201348-98-3 [RN]
2-Adamantan-1-yl-N,N'-di-p-tolyl-malonamide
2-adamantanyl-N-(4-methylphenyl)-N'-(4-methylphenyl)propane-1,3-diamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00096555 [DBID]
ZINC04953001 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 650.1±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.8±3.0 kJ/mol
    Flash Point: 198.0±28.3 °C
    Index of Refraction: 1.648
    Molar Refractivity: 124.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.24
    ACD/LogD (pH 5.5): 5.74
    ACD/BCF (pH 5.5): 13510.87
    ACD/KOC (pH 5.5): 31490.35
    ACD/LogD (pH 7.4): 5.70
    ACD/BCF (pH 7.4): 12315.95
    ACD/KOC (pH 7.4): 28705.30
    Polar Surface Area: 58 Å2
    Polarizability: 49.2±0.5 10-24cm3
    Surface Tension: 58.2±3.0 dyne/cm
    Molar Volume: 340.8±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) =  6.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  627.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.64E-014  (Modified Grain method)
    Subcooled liquid VP: 1.39E-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):  0.002966
       log Kow used: 6.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00093725 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.879E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.92  (KowWin est)
  Log Kaw used:  -10.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.147
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8949
   Biowin2 (Non-Linear Model)     :   0.8707
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8084  (months      )
   Biowin4 (Primary Survey Model) :   3.3671  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0474
   Biowin6 (MITI Non-Linear Model):   0.0080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9085
 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):  1.85E-009 Pa (1.39E-011 mm Hg)
  Log Koa (Koawin est  ): 17.147
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.62E+003 
       Octanol/air (Koa) model:  3.44E+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 =  51.3646 E-12 cm3/molecule-sec
      Half-Life =     0.208 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.499 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    :  1.399E+006
      Log Koc:  6.146 

 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 = 4.630 (BCF = 4.261e+004)
       log Kow used: 6.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.241E+008  hours   (3.434E+007 days)
    Half-Life from Model Lake :  8.99E+009  hours   (3.746E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.81  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.03  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       0.0355          5            1000       
   Water     1.53            1.44e+003    1000       
   Soil      34.2            2.88e+003    1000       
   Sediment  64.2            1.3e+004     0          
     Persistence Time: 4.88e+003 hr

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