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Search term: MF = 'C_{27}H_{22}N_{2}O_{2}'
ChemSpider 2D Image | MFCD00020101 | C27H22N2O2

MFCD00020101

  • Molecular FormulaC27H22N2O2
  • Average mass406.476 Da
  • Monoisotopic mass406.168121 Da
  • ChemSpider ID15548305

  • Double-bond stereo - Double-bond stereo

More details:

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

2-((E)-{[4-(4-{[(E)-(2-hydroxyphenyl)methylidene]amino}benzyl)phenyl]imino}methyl)phenol
2,2'-{Methylenbis[4,1-phenylennitrilo(E)methylyliden]}diphenol [German] [ACD/IUPAC Name]
2,2'-{Methylenebis[4,1-phenylenenitrilo(E)methylylidene]}diphenol [ACD/IUPAC Name]
2,2'-{Méthylènebis[4,1-phénylènenitrilo(E)méthylylidène]}diphénol [French] [ACD/IUPAC Name]
4434-23-5 [RN]
MFCD00020101
Phenol, 2,2'-[methylenebis[4,1-phenylenenitrilo(E)methylidyne]]bis- [ACD/Index Name]
2,2'-(((Methylenebis(4,1-phenylene))bis(azanylylidene))bis(methanylylidene))diphenol
2,2'-{methylenebis[(p-phenylene)iminomethyl]}-diphenol
2-[(1E)-{[4-({4-[(E)-[(2-HYDROXYPHENYL)METHYLIDENE]AMINO]PHENYL}METHYL)PHENYL]IMINO}METHYL]PHENOL
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 631.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.8±3.0 kJ/mol
Flash Point: 434.2±20.8 °C
Index of Refraction: 1.615
Molar Refractivity: 124.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.95
ACD/LogD (pH 5.5): 5.37
ACD/BCF (pH 5.5): 7117.76
ACD/KOC (pH 5.5): 19861.75
ACD/LogD (pH 7.4): 5.31
ACD/BCF (pH 7.4): 6208.46
ACD/KOC (pH 7.4): 17324.43
Polar Surface Area: 65 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 45.8±7.0 dyne/cm
Molar Volume: 356.8±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) =  5.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-014  (Modified Grain method)
    Subcooled liquid VP: 2.98E-012 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):  0.2253
       log Kow used: 5.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.088791 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 :   1.73E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.635E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.47  (KowWin est)
  Log Kaw used:  -13.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.620
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8403
   Biowin2 (Non-Linear Model)     :   0.4088
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3388  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2721  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3124
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5850
 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):  3.97E-010 Pa (2.98E-012 mm Hg)
  Log Koa (Koawin est  ): 18.620
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.55E+003 
       Octanol/air (Koa) model:  1.02E+006 
   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 =  95.9342 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.338 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    :  4.891E+008
      Log Koc:  8.689 

 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 = 3.513 (BCF = 3261)
       log Kow used: 5.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.823E+011  hours   (2.843E+010 days)
    Half-Life from Model Lake : 7.444E+012  hours   (3.101E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              87.89  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.15  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       0.00403         2.68         1000       
   Water     5.73            900          1000       
   Soil      59.7            1.8e+003     1000       
   Sediment  34.6            8.1e+003     0          
     Persistence Time: 2.64e+003 hr

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