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Search term: MF = 'C_{27}H_{20}O_{2}'
ChemSpider 2D Image | 1,1'-(Phenylmethylene)di(2-naphthol) | C27H20O2

1,1'-(Phenylmethylene)di(2-naphthol)

  • Molecular FormulaC27H20O2
  • Average mass376.447 Da
  • Monoisotopic mass376.146332 Da
  • ChemSpider ID268532

More details:

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

1,1'-(Phenylmethylen)di(2-naphthol) [German] [ACD/IUPAC Name]
1,1'-(Phenylmethylene)di(2-naphthol) [ACD/IUPAC Name]
1,1'-(Phénylméthylène)di(2-naphtol) [French] [ACD/IUPAC Name]
2-Naphthalenol, 1,1'-(phenylmethylene)bis- [ACD/Index Name]
1,1'-(Phenylmethylene)di(naphthalen-2-ol)
1-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]naphthalen-2-ol
29114-24-7 [RN]
2-NAPHTHALENOL,1,1'-(PHENYLMETHYLENE)BIS-
Benzaldi-??-naphthol

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

NSC193374 [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: 602.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.9±3.0 kJ/mol
Flash Point: 274.0±23.3 °C
Index of Refraction: 1.735
Molar Refractivity: 119.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.68
ACD/LogD (pH 5.5): 6.19
ACD/BCF (pH 5.5): 29641.97
ACD/KOC (pH 5.5): 55271.38
ACD/LogD (pH 7.4): 6.17
ACD/BCF (pH 7.4): 28278.02
ACD/KOC (pH 7.4): 52728.09
Polar Surface Area: 40 Å2
Polarizability: 47.3±0.5 10-24cm3
Surface Tension: 60.1±3.0 dyne/cm
Molar Volume: 297.8±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) =  6.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-014  (Modified Grain method)
    Subcooled liquid VP: 4.56E-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):  0.002136
       log Kow used: 6.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0022431 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.00E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.267E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.76  (KowWin est)
  Log Kaw used:  -12.786  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.546
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9827
   Biowin2 (Non-Linear Model)     :   0.8649
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4272  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3203  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1494
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4880
 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):  6.08E-010 Pa (4.56E-012 mm Hg)
  Log Koa (Koawin est  ): 19.546
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.93E+003 
       Octanol/air (Koa) model:  8.63E+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 = 206.8459 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.621 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    :  1.561E+008
      Log Koc:  8.194 

 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 = 4.504 (BCF = 3.19e+004)
       log Kow used: 6.76 (estimated)

 Volatilization from Water:
    Henry LC:  4E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.84E+011  hours   (1.183E+010 days)
    Half-Life from Model Lake : 3.098E+012  hours   (1.291E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.70  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.93  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       0.0036          1.24         1000       
   Water     2               900          1000       
   Soil      39.6            1.8e+003     1000       
   Sediment  58.4            8.1e+003     0          
     Persistence Time: 3.7e+003 hr

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