ChemSpider 2D Image | 2,2'-{[(2-Hydroxyethyl)imino]bis(methylene)}bis(4-cyclohexylphenol) | C28H39NO3

2,2'-{[(2-Hydroxyethyl)imino]bis(methylene)}bis(4-cyclohexylphenol)

  • Molecular FormulaC28H39NO3
  • Average mass437.614 Da
  • Monoisotopic mass437.292999 Da
  • ChemSpider ID195523

More details:

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

2,2'-{[(2-Hydroxyethyl)imino]bis(methylene)}bis(4-cyclohexylphenol) [ACD/IUPAC Name]
2,2'-{[(2-Hydroxyethyl)imino]dimethylen}bis(4-cyclohexylphenol) [German] [ACD/IUPAC Name]
2,2'-{[(2-Hydroxyéthyl)imino]diméthylène}bis(4-cyclohexylphénol) [French] [ACD/IUPAC Name]
Phenol, 2,2'-[[(2-hydroxyethyl)imino]bis(methylene)]bis[4-cyclohexyl- [ACD/Index Name]
2,2'-{[(2-HYDROXYETHYL)IMINO]DIMETHANEDIYL}BIS(4-CYCLOHEXYLPHENOL)
5430-71-7 [RN]
6290-08-0 [RN]

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

NSC13851 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 616.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.1±3.0 kJ/mol
Flash Point: 314.0±30.2 °C
Index of Refraction: 1.602
Molar Refractivity: 130.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 7.30
ACD/LogD (pH 5.5): 4.49
ACD/BCF (pH 5.5): 682.48
ACD/KOC (pH 5.5): 1427.97
ACD/LogD (pH 7.4): 5.82
ACD/BCF (pH 7.4): 14412.95
ACD/KOC (pH 7.4): 30156.44
Polar Surface Area: 64 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 52.1±3.0 dyne/cm
Molar Volume: 380.0±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) =  7.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.71E-016  (Modified Grain method)
    Subcooled liquid VP: 2.81E-013 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):  0.05367
       log Kow used: 7.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.9268 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.04E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.345E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.15  (KowWin est)
  Log Kaw used:  -16.686  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.836
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8336
   Biowin2 (Non-Linear Model)     :   0.2076
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1003  (months      )
   Biowin4 (Primary Survey Model) :   3.0001  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1705
   Biowin6 (MITI Non-Linear Model):   0.0086
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8427
 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):  3.75E-011 Pa (2.81E-013 mm Hg)
  Log Koa (Koawin est  ): 23.836
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.01E+004 
       Octanol/air (Koa) model:  1.68E+011 
   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 = 216.2193 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.594 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    :  1.109E+007
      Log Koc:  7.045 

 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 = 3.949 (BCF = 8895)
       log Kow used: 7.15 (estimated)

 Volatilization from Water:
    Henry LC:  5.04E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.43E+015  hours   (1.013E+014 days)
    Half-Life from Model Lake : 2.651E+016  hours   (1.105E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              93.90  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.12  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       6.12e-006       1.19         1000       
   Water     1.25            1.44e+003    1000       
   Soil      42.8            2.88e+003    1000       
   Sediment  56              1.3e+004     0          
     Persistence Time: 6.15e+003 hr

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