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ChemSpider 2D Image | MFCD00087799 | C11H8O2

MFCD00087799

  • Molecular FormulaC11H8O2
  • Average mass172.180 Da
  • Monoisotopic mass172.052429 Da
  • ChemSpider ID88076

More details:






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

2,3-(METHYLENEDIOXY)NAPHTHALENE
269-43-2 [RN]
MFCD00087799
Naphtho(2,3-d)-1,3-dioxole
Naphtho[2,3-d][1,3]dioxol [German] [ACD/IUPAC Name]
Naphtho[2,3-d][1,3]dioxole [ACD/IUPAC Name]
Naphtho[2,3-d]-1,3-dioxole [ACD/Index Name]
Naphto[2,3-d][1,3]dioxole [French] [ACD/IUPAC Name]
2,3-methylenedioxynaphthalene
2H-naphtho[2,3-d][1,3]dioxole
More...

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

AI3-29746 [DBID]
NSC 133610 [DBID]
NSC133610 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 300.5±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.9±3.0 kJ/mol
Flash Point: 141.4±11.4 °C
Index of Refraction: 1.669
Molar Refractivity: 50.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.31
ACD/LogD (pH 5.5): 3.11
ACD/BCF (pH 5.5): 135.60
ACD/KOC (pH 5.5): 1169.18
ACD/LogD (pH 7.4): 3.11
ACD/BCF (pH 7.4): 135.60
ACD/KOC (pH 7.4): 1169.18
Polar Surface Area: 18 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 54.7±3.0 dyne/cm
Molar Volume: 134.7±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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  298.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000643  (Modified Grain method)
    Subcooled liquid VP: 0.00216 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):  104.5
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2633 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.11E-007  atm-m3/mole
   Group Method:   4.88E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.394E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -4.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.832
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9294
   Biowin2 (Non-Linear Model)     :   0.9937
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7024  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7536  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6594
   Biowin6 (MITI Non-Linear Model):   0.7609
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4995
 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):  0.288 Pa (0.00216 mm Hg)
  Log Koa (Koawin est  ): 7.832
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E-005 
       Octanol/air (Koa) model:  1.67E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000376 
       Mackay model           :  0.000833 
       Octanol/air (Koa) model:  0.00133 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.1878 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.635 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000604 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  572.3
      Log Koc:  2.758 

 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 = 1.788 (BCF = 61.35)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  0.00488 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.496  hours
    Half-Life from Model Lake :      126.4  hours   (5.265 days)

 Removal In Wastewater Treatment:
    Total removal:              67.42  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     5.42  percent
    Total to Air:               61.93  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.468           1.27         1000       
   Water     27.2            900          1000       
   Soil      71.3            1.8e+003     1000       
   Sediment  1.05            8.1e+003     0          
     Persistence Time: 298 hr




                    

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