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ChemSpider 2D Image | 6-(4-Methoxyphenyl)-1,3-benzodioxole-5-carbaldehyde | C15H12O4

6-(4-Methoxyphenyl)-1,3-benzodioxole-5-carbaldehyde

  • Molecular FormulaC15H12O4
  • Average mass256.253 Da
  • Monoisotopic mass256.073547 Da
  • ChemSpider ID17929282

More details:

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

1,3-Benzodioxole-5-carboxaldehyde, 6-(4-methoxyphenyl)- [ACD/Index Name]
6-(4-Methoxyphenyl)-1,3-benzodioxol-5-carbaldehyd [German] [ACD/IUPAC Name]
6-(4-Methoxyphenyl)-1,3-benzodioxole-5-carbaldehyde [ACD/IUPAC Name]
6-(4-Méthoxyphényl)-1,3-benzodioxole-5-carbaldéhyde [French] [ACD/IUPAC Name]
6-(4-methoxyphenyl)benzo[d][1,3]dioxole-5-carbaldehyde
875854-00-5 [RN]
[875854-00-5] [RN]
6-(4-Methoxyphenyl)-1,3-benzodioxole-5-carboxaldehyde
6-(4-Methoxyphenyl)-2H-1,3-benzodioxole-5-carbaldehyde
6-(4-methoxyphenyl)-2H-benzo[d]1,3-dioxolene-5-carbaldehyde
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 431.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.7±3.0 kJ/mol
    Flash Point: 194.3±28.8 °C
    Index of Refraction: 1.616
    Molar Refractivity: 70.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.32
    ACD/LogD (pH 5.5): 2.74
    ACD/BCF (pH 5.5): 71.07
    ACD/KOC (pH 5.5): 736.27
    ACD/LogD (pH 7.4): 2.74
    ACD/BCF (pH 7.4): 71.07
    ACD/KOC (pH 7.4): 736.27
    Polar Surface Area: 45 Å2
    Polarizability: 27.9±0.5 10-24cm3
    Surface Tension: 50.6±3.0 dyne/cm
    Molar Volume: 201.6±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.37E-007  (Modified Grain method)
    Subcooled liquid VP: 1.05E-005 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):  17.79
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7925 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.09E-011  atm-m3/mole
   Group Method:   2.39E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.207E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -8.538  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.158
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3059
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4808  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9060  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0163
   Biowin6 (MITI Non-Linear Model):   0.9435
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7205
 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):  0.0014 Pa (1.05E-005 mm Hg)
  Log Koa (Koawin est  ): 12.158
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00214 
       Octanol/air (Koa) model:  0.353 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0718 
       Mackay model           :  0.146 
       Octanol/air (Koa) model:  0.966 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.8993 E-12 cm3/molecule-sec
      Half-Life =     0.233 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.796 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.109 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1228
      Log Koc:  3.089 

 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 = 2.085 (BCF = 121.6)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      40.85  hours   (1.702 days)
    Half-Life from Model Lake :      579.9  hours   (24.16 days)

 Removal In Wastewater Treatment:
    Total removal:              17.07  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.76  percent
    Total to Air:                1.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.26            5.59         1000       
   Water     16.2            900          1000       
   Soil      82              1.8e+003     1000       
   Sediment  1.56            8.1e+003     0          
     Persistence Time: 1.05e+003 hr

    Click to predict properties on the Chemicalize site


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