ChemSpider 2D Image | 2-{(E)-[4-(Dimethylamino)benzylidene]amino}-4-(3,5,7-trimethyladamantan-1-yl)phenol | C28H36N2O

2-{(E)-[4-(Dimethylamino)benzylidene]amino}-4-(3,5,7-trimethyladamantan-1-yl)phenol

  • Molecular FormulaC28H36N2O
  • Average mass416.598 Da
  • Monoisotopic mass416.282776 Da
  • ChemSpider ID4348327

  • Double-bond stereo - Double-bond stereo

More details:

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

2-{(E)-[4-(Dimethylamino)benzyliden]amino}-4-(3,5,7-trimethyladamantan-1-yl)phenol [German] [ACD/IUPAC Name]
2-{(E)-[4-(Dimethylamino)benzylidene]amino}-4-(3,5,7-trimethyladamantan-1-yl)phenol [ACD/IUPAC Name]
2-{(E)-[4-(Diméthylamino)benzylidène]amino}-4-(3,5,7-triméthyladamantan-1-yl)phénol [French] [ACD/IUPAC Name]
Phenol, 2-[[(1E)-[4-(dimethylamino)phenyl]methylene]amino]-4-(3,5,7-trimethyltricyclo[3.3.1.13,7]dec-1-yl)- [ACD/Index Name]
2-[(4-DIMETHYLAMINOPHENYL)METHYLIDENEAMINO]-4-(3,5,7-TRIMETHYL-1-ADAMANTYL)PHENOL

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

ZINC04750631 [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: 563.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.8±3.0 kJ/mol
Flash Point: 294.4±30.1 °C
Index of Refraction: 1.607
Molar Refractivity: 127.9±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.03
ACD/LogD (pH 5.5): 6.84
ACD/BCF (pH 5.5): 91925.42
ACD/KOC (pH 5.5): 121279.24
ACD/LogD (pH 7.4): 6.87
ACD/BCF (pH 7.4): 97938.39
ACD/KOC (pH 7.4): 129212.28
Polar Surface Area: 36 Å2
Polarizability: 50.7±0.5 10-24cm3
Surface Tension: 42.0±7.0 dyne/cm
Molar Volume: 370.3±7.0 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) =  7.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.09E-011  (Modified Grain method)
    Subcooled liquid VP: 3.96E-009 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):  0.001733
       log Kow used: 7.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0063174 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Schiff Bases

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.61E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.294E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.87  (KowWin est)
  Log Kaw used:  -7.725  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.595
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2760
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2316  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3846  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1092
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2478
 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):  5.28E-007 Pa (3.96E-009 mm Hg)
  Log Koa (Koawin est  ): 15.595
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.68 
       Octanol/air (Koa) model:  966 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.5897 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.601 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.063E+007
      Log Koc:  7.315 

 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 = 3.613 (BCF = 4105)
       log Kow used: 7.87 (estimated)

 Volatilization from Water:
    Henry LC:  4.61E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.592E+006  hours   (1.08E+005 days)
    Half-Life from Model Lake : 2.828E+007  hours   (1.178E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.00483         1.2          1000       
   Water     0.748           4.32e+003    1000       
   Soil      40.6            8.64e+003    1000       
   Sediment  58.6            3.89e+004    0          
     Persistence Time: 1.09e+004 hr

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