ChemSpider 2D Image | MFCD00088201 | C24H20O2

MFCD00088201

  • Molecular FormulaC24H20O2
  • Average mass340.414 Da
  • Monoisotopic mass340.146332 Da
  • ChemSpider ID4823334

  • Double-bond stereo - Double-bond stereo

More details:

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

1,4-BIS-(2-NAPHTHOXY)-TRANS-2-BUTENE
2,2'-[(2E)-2-Buten-1,4-diylbis(oxy)]dinaphthalin [German] [ACD/IUPAC Name]
2,2'-[(2E)-2-Butène-1,4-diylbis(oxy)]dinaphtalène [French] [ACD/IUPAC Name]
2,2'-[(2E)-2-Butene-1,4-diylbis(oxy)]dinaphthalene [ACD/IUPAC Name]
2-{[(2E)-4-(2-naphthyloxy)-2-butenyl]oxy}naphthalene
MFCD00088201
Naphthalene, 2,2'-[(2E)-2-butene-1,4-diylbis(oxy)]bis- [ACD/Index Name]
2-{[(2E)-4-(naphthalen-2-yloxy)but-2-en-1-yl]oxy}naphthalene

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

Density: 1.2±0.1 g/cm3
Boiling Point: 551.4±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.1±3.0 kJ/mol
Flash Point: 218.0±26.3 °C
Index of Refraction: 1.665
Molar Refractivity: 108.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.15
ACD/LogD (pH 5.5): 6.49
ACD/BCF (pH 5.5): 50049.74
ACD/KOC (pH 5.5): 80429.18
ACD/LogD (pH 7.4): 6.49
ACD/BCF (pH 7.4): 50049.74
ACD/KOC (pH 7.4): 80429.18
Polar Surface Area: 18 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 47.6±3.0 dyne/cm
Molar Volume: 293.2±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) =  6.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-009  (Modified Grain method)
    Subcooled liquid VP: 6E-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):  0.0006687
       log Kow used: 6.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00027047 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-008  atm-m3/mole
   Group Method:   1.07E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.435E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.93  (KowWin est)
  Log Kaw used:  -5.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.887
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8493
   Biowin2 (Non-Linear Model)     :   0.9353
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3306  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5108  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3161
   Biowin6 (MITI Non-Linear Model):   0.1132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2390
 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):  8E-006 Pa (6E-008 mm Hg)
  Log Koa (Koawin est  ): 12.887
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.375 
       Octanol/air (Koa) model:  1.89 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.931 
       Mackay model           :  0.968 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 267.7948 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 275.3948 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   28.758 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   27.964 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   126.941 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    82.512 Min (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.949 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.538E+006
      Log Koc:  6.187 

 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 = 4.633 (BCF = 4.293e+004)
       log Kow used: 6.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1011  hours   (42.14 days)
    Half-Life from Model Lake : 1.119E+004  hours   (466.2 days)

 Removal In Wastewater Treatment:
    Total removal:              93.81  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.03  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       0.0102          0.66         1000       
   Water     2.19            900          1000       
   Soil      29.4            1.8e+003     1000       
   Sediment  68.4            8.1e+003     0          
     Persistence Time: 3.01e+003 hr

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