ChemSpider 2D Image | 2,2'-[1,5-Pentanediylbis(oxy)]dinaphthalene | C25H24O2

2,2'-[1,5-Pentanediylbis(oxy)]dinaphthalene

  • Molecular FormulaC25H24O2
  • Average mass356.457 Da
  • Monoisotopic mass356.177643 Da
  • ChemSpider ID1669871

More details:

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

2,2'-[1,5-Pentandiylbis(oxy)]dinaphthalin [German] [ACD/IUPAC Name]
2,2'-[1,5-Pentanediylbis(oxy)]dinaphtalène [French] [ACD/IUPAC Name]
2,2'-[1,5-Pentanediylbis(oxy)]dinaphthalene [ACD/IUPAC Name]
Naphthalene, 2,2'-[1,5-pentanediylbis(oxy)]bis- [ACD/Index Name]

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

ZINC02880338 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 555.7±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.6±3.0 kJ/mol
Flash Point: 212.9±24.9 °C
Index of Refraction: 1.637
Molar Refractivity: 113.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 7.57
ACD/LogD (pH 5.5): 6.95
ACD/BCF (pH 5.5): 112474.48
ACD/KOC (pH 5.5): 143589.64
ACD/LogD (pH 7.4): 6.95
ACD/BCF (pH 7.4): 112474.48
ACD/KOC (pH 7.4): 143589.64
Polar Surface Area: 18 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 316.1±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) =  7.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.77E-010  (Modified Grain method)
    Subcooled liquid VP: 3.76E-008 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):  0.0001335
       log Kow used: 7.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7177e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.08E-008  atm-m3/mole
   Group Method:   1.09E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.027E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.63  (KowWin est)
  Log Kaw used:  -5.778  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.408
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8417
   Biowin2 (Non-Linear Model)     :   0.9201
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2952  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4877  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4042
   Biowin6 (MITI Non-Linear Model):   0.2158
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0140
 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):  5.01E-006 Pa (3.76E-008 mm Hg)
  Log Koa (Koawin est  ): 13.408
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.598 
       Octanol/air (Koa) model:  6.28 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.956 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 223.4704 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.574 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.836E+006
      Log Koc:  6.453 

 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 = 3.945 (BCF = 8802)
       log Kow used: 7.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1016  hours   (42.34 days)
    Half-Life from Model Lake : 1.124E+004  hours   (468.4 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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       0.0166          1.15         1000       
   Water     1.94            900          1000       
   Soil      28.9            1.8e+003     1000       
   Sediment  69.2            8.1e+003     0          
     Persistence Time: 3.12e+003 hr

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