ChemSpider 2D Image | p-Naphtholbenzein | C27H18O2

p-Naphtholbenzein

  • Molecular FormulaC27H18O2
  • Average mass374.431 Da
  • Monoisotopic mass374.130676 Da
  • ChemSpider ID4757912

  • Double-bond stereo - Double-bond stereo

More details:

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

(4Z)-4-[(4-Hydroxy-1-naphthyl)(phenyl)methylen]-1(4H)-naphthalinon [German] [ACD/IUPAC Name]
(4Z)-4-[(4-Hydroxy-1-naphthyl)(phenyl)methylene]-1(4H)-naphthalenone [ACD/IUPAC Name]
(4Z)-4-[(4-Hydroxy-1-naphtyl)(phényl)méthylène]-1(4H)-naphtalénone [French] [ACD/IUPAC Name]
1(4H)-NAPHTHALENONE, 4-((4-HYDROXY-1-NAPHTHALENYL)PHENYLMETHYLENE)-
1(4H)-Naphthalenone, 4-[(4-hydroxy-1-naphthalenyl)phenylmethylene]- [ACD/Index Name]
1(4H)-Naphthalenone, 4-[(4-hydroxy-1-naphthalenyl)phenylmethylene]-, (4Z)- [ACD/Index Name]
145-50-6 [RN]
205-656-3 [EINECS]
4,4'-(α-Hydroxybenzylidene)di-1-naphthol
4-[(4-Hydroxy-1-naphthyl)(phenyl)methylene]naphthalen-1(4H)-one
More...

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

2628063 [DBID]
291099_ALDRICH [DBID]
33464_RIEDEL [DBID]
70480_FLUKA [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: 578.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.8±3.0 kJ/mol
Flash Point: 242.3±22.7 °C
Index of Refraction: 1.724
Molar Refractivity: 116.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 7.11
ACD/LogD (pH 5.5): 6.11
ACD/BCF (pH 5.5): 25844.08
ACD/KOC (pH 5.5): 50108.30
ACD/LogD (pH 7.4): 6.10
ACD/BCF (pH 7.4): 25149.50
ACD/KOC (pH 7.4): 48761.60
Polar Surface Area: 37 Å2
Polarizability: 46.1±0.5 10-24cm3
Surface Tension: 59.5±3.0 dyne/cm
Molar Volume: 292.8±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) =  6.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.34E-013  (Modified Grain method)
    Subcooled liquid VP: 9.05E-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):  0.05734
       log Kow used: 6.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0075167 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.729E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.40  (KowWin est)
  Log Kaw used:  -11.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.357
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8200
   Biowin2 (Non-Linear Model)     :   0.4866
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4276  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3299  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0842
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8354
 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):  1.21E-008 Pa (9.05E-011 mm Hg)
  Log Koa (Koawin est  ): 18.357
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  249 
       Octanol/air (Koa) model:  5.58E+005 
   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 = 164.3043 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.781 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1399.679932 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.179 Min
   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    :  8.827E+006
      Log Koc:  6.946 

 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 = 3.387 (BCF = 2440)
       log Kow used: 6.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.7E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.196E+010  hours   (1.748E+009 days)
    Half-Life from Model Lake : 4.578E+011  hours   (1.907E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.28  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.51  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       0.000276        0.0194       1000       
   Water     2.77            900          1000       
   Soil      33.5            1.8e+003     1000       
   Sediment  63.7            8.1e+003     0          
     Persistence Time: 2.91e+003 hr

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