ChemSpider 2D Image | Squoxin | C21H16O2

Squoxin

  • Molecular FormulaC21H16O2
  • Average mass300.350 Da
  • Monoisotopic mass300.115021 Da
  • ChemSpider ID13559

More details:

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

1,1'-Methylendi(2-naphthol) [German] [ACD/IUPAC Name]
1,1'-METHYLENEBIS-2-NAPHTHALENOL
1,1'-Methylenedi(2-naphthol) [ACD/IUPAC Name]
1,1'-Méthylènedi(2-naphtol) [French] [ACD/IUPAC Name]
1,1'-METHYLENEDI-2-NAPHTHOL
1096-84-0 [RN]
214-145-4 [EINECS]
2-Naphthalenol, 1,1'-methylenebis- [ACD/Index Name]
2-Naphthalenol,1,1'-methylenebis-
Squoxin
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

120472_ALDRICH [DBID]
AI3-08457 [DBID]
AIDS061049 [DBID]
AIDS-061049 [DBID]
BRN 2059018 [DBID]
NCGC00013064 [DBID]
NCI60_004458 [DBID]
NCIStruc1_000154 [DBID]
NCIStruc2_000072 [DBID]
NSC 402620 [DBID]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 543.4±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.3±3.0 kJ/mol
    Flash Point: 258.6±19.2 °C
    Index of Refraction: 1.747
    Molar Refractivity: 95.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.20
    ACD/LogD (pH 5.5): 4.83
    ACD/BCF (pH 5.5): 2747.46
    ACD/KOC (pH 5.5): 10072.43
    ACD/LogD (pH 7.4): 4.82
    ACD/BCF (pH 7.4): 2665.91
    ACD/KOC (pH 7.4): 9773.47
    Polar Surface Area: 40 Å2
    Polarizability: 37.7±0.5 10-24cm3
    Surface Tension: 61.8±3.0 dyne/cm
    Molar Volume: 233.9±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) =  5.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E-011  (Modified Grain method)
    MP  (exp database):  181-190 de deg C
    Subcooled liquid VP: 8.87E-010 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):  0.08697
       log Kow used: 5.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29078 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.95E-014  atm-m3/mole
   Group Method:   6.89E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.588E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.41  (KowWin est)
  Log Kaw used:  -11.694  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.104
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8908
   Biowin2 (Non-Linear Model)     :   0.7573
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5733  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4252  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0101
   Biowin6 (MITI Non-Linear Model):   0.0208
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2694
 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):  1.18E-007 Pa (8.87E-010 mm Hg)
  Log Koa (Koawin est  ): 17.104
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  25.4 
       Octanol/air (Koa) model:  3.12E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.2140 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.967E+006
      Log Koc:  6.598 

 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 = 3.463 (BCF = 2907)
       log Kow used: 5.41 (estimated)

 Volatilization from Water:
    Henry LC:  6.89E-015 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.473E+011  hours   (6.136E+009 days)
    Half-Life from Model Lake : 1.607E+012  hours   (6.694E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              87.04  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.30  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       2.26e-005       1.28         1000       
   Water     5.94            900          1000       
   Soil      62.2            1.8e+003     1000       
   Sediment  31.9            8.1e+003     0          
     Persistence Time: 2.64e+003 hr

    Click to predict properties on the Chemicalize site


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