ChemSpider 2D Image | 1,1'-{[(4-Methylphenyl)imino]bis(methylene)}di(2-naphthol) | C29H25NO2

1,1'-{[(4-Methylphenyl)imino]bis(methylene)}di(2-naphthol)

  • Molecular FormulaC29H25NO2
  • Average mass419.514 Da
  • Monoisotopic mass419.188538 Da
  • ChemSpider ID211042

More details:

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

1,1'-{[(4-Methylphenyl)imino]bis(methylene)}di(2-naphthol) [ACD/IUPAC Name]
1,1'-{[(4-Methylphenyl)imino]dimethylen}di(2-naphthol) [German] [ACD/IUPAC Name]
1,1'-{[(4-Méthylphényl)imino]diméthylène}di(2-naphtol) [French] [ACD/IUPAC Name]
2-Naphthalenol, 1,1'-[[(4-methylphenyl)imino]bis(methylene)]bis- [ACD/Index Name]
1,1'-{[(4-METHYLPHENYL)IMINO]DIMETHANEDIYL}DINAPHTHALEN-2-OL
6640-33-1 [RN]
76648-39-0 [RN]

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

NSC48861 [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: 688.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.6±3.0 kJ/mol
Flash Point: 395.4±30.2 °C
Index of Refraction: 1.745
Molar Refractivity: 133.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.51
ACD/LogD (pH 5.5): 6.72
ACD/BCF (pH 5.5): 75283.94
ACD/KOC (pH 5.5): 107568.20
ACD/LogD (pH 7.4): 6.71
ACD/BCF (pH 7.4): 73387.25
ACD/KOC (pH 7.4): 104858.16
Polar Surface Area: 44 Å2
Polarizability: 53.0±0.5 10-24cm3
Surface Tension: 62.6±3.0 dyne/cm
Molar Volume: 330.2±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) =  7.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  612.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.94E-016  (Modified Grain method)
    Subcooled liquid VP: 2.55E-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):  0.0004617
       log Kow used: 7.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0039986 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.36E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.102E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.23  (KowWin est)
  Log Kaw used:  -14.585  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.815
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6288
   Biowin2 (Non-Linear Model)     :   0.0586
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0552  (months      )
   Biowin4 (Primary Survey Model) :   2.9653  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4308
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9907
 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):  3.4E-011 Pa (2.55E-013 mm Hg)
  Log Koa (Koawin est  ): 21.815
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.82E+004 
       Octanol/air (Koa) model:  1.6E+009 
   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 = 397.4437 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.377 Min
   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    :  7.786E+007
      Log Koc:  7.891 

 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 = 4.502 (BCF = 3.174e+004)
       log Kow used: 7.23 (estimated)

 Volatilization from Water:
    Henry LC:  6.36E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.886E+013  hours   (7.856E+011 days)
    Half-Life from Model Lake : 2.057E+014  hours   (8.571E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.92  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.14  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       0.00079         0.646        1000       
   Water     1.27            1.44e+003    1000       
   Soil      41.2            2.88e+003    1000       
   Sediment  57.5            1.3e+004     0          
     Persistence Time: 5.93e+003 hr

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