ChemSpider 2D Image | 2-(Adamantan-1-yl)ethyl 4-[(2,5-dihydroxybenzyl)amino]benzoate | C26H31NO4

2-(Adamantan-1-yl)ethyl 4-[(2,5-dihydroxybenzyl)amino]benzoate

  • Molecular FormulaC26H31NO4
  • Average mass421.529 Da
  • Monoisotopic mass421.225311 Da
  • ChemSpider ID357624

More details:

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

2-(Adamantan-1-yl)ethyl 4-[(2,5-dihydroxybenzyl)amino]benzoate [ACD/IUPAC Name]
2-(Adamantan-1-yl)ethyl-4-[(2,5-dihydroxybenzyl)amino]benzoat [German] [ACD/IUPAC Name]
4-[(2,5-Dihydroxybenzyl)amino]benzoate de 2-(adamantan-1-yl)éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[(2,5-dihydroxyphenyl)methyl]amino]-, 2-tricyclo[3.3.1.13,7]dec-1-ylethyl ester [ACD/Index Name]
Benzoic acid, 4-[[(2,5-dihydroxyphenyl)methyl]amino]-, 1-adamantaneethyl ester

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

NCI60_040958 [DBID]
NSC719177 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 622.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.6±3.0 kJ/mol
Flash Point: 330.3±30.1 °C
Index of Refraction: 1.649
Molar Refractivity: 120.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.07
ACD/LogD (pH 5.5): 5.54
ACD/BCF (pH 5.5): 9590.61
ACD/KOC (pH 5.5): 24644.27
ACD/LogD (pH 7.4): 5.54
ACD/BCF (pH 7.4): 9576.20
ACD/KOC (pH 7.4): 24607.26
Polar Surface Area: 79 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 61.3±3.0 dyne/cm
Molar Volume: 331.1±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) =  6.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-013  (Modified Grain method)
    Subcooled liquid VP: 2.19E-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):  0.03227
       log Kow used: 6.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.057609 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Phenols
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.55E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.045E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.35  (KowWin est)
  Log Kaw used:  -14.730  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.080
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5350
   Biowin2 (Non-Linear Model)     :   0.3294
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1735  (months      )
   Biowin4 (Primary Survey Model) :   3.2861  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0965
   Biowin6 (MITI Non-Linear Model):   0.0116
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6678
 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):  2.92E-009 Pa (2.19E-011 mm Hg)
  Log Koa (Koawin est  ): 21.080
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03E+003 
       Octanol/air (Koa) model:  2.95E+008 
   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 = 102.3269 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.254 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.384E+006
      Log Koc:  6.377 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.257E-004  L/mol-sec
  Kb Half-Life at pH 8:      41.782  years  
  Kb Half-Life at pH 7:     417.823  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.190 (BCF = 1.548e+004)
       log Kow used: 6.35 (estimated)

 Volatilization from Water:
    Henry LC:  4.55E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.642E+013  hours   (1.101E+012 days)
    Half-Life from Model Lake : 2.882E+014  hours   (1.201E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              93.19  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.41  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       6.88e-006       2.51         1000       
   Water     1.76            1.44e+003    1000       
   Soil      46.1            2.88e+003    1000       
   Sediment  52.1            1.3e+004     0          
     Persistence Time: 5.7e+003 hr

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