ChemSpider 2D Image | (2E)-3-(1,3-Benzodioxol-5-yl)-1-(1-hydroxy-2-naphthyl)-2-propen-1-one | C20H14O4

(2E)-3-(1,3-Benzodioxol-5-yl)-1-(1-hydroxy-2-naphthyl)-2-propen-1-one

  • Molecular FormulaC20H14O4
  • Average mass318.323 Da
  • Monoisotopic mass318.089203 Da
  • ChemSpider ID4505836
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-3-(1,3-Benzodioxol-5-yl)-1-(1-hydroxy-2-naphthyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-3-(1,3-Benzodioxol-5-yl)-1-(1-hydroxy-2-naphthyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-3-(1,3-Benzodioxol-5-yl)-1-(1-hydroxy-2-naphthyl)prop-2-en-1-one
(2E)-3-(1,3-Benzodioxol-5-yl)-1-(1-hydroxy-2-naphtyl)-2-propén-1-one [French] [ACD/IUPAC Name]
2-Propen-1-one, 3-(1,3-benzodioxol-5-yl)-1-(1-hydroxy-2-naphthalenyl)-, (2E)- [ACD/Index Name]
(2E)-3-(1,3-benzodioxol-5-yl)-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one

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

ZINC04812637 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 544.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.4±3.0 kJ/mol
Flash Point: 201.2±23.6 °C
Index of Refraction: 1.728
Molar Refractivity: 93.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.35
ACD/LogD (pH 5.5): 4.39
ACD/BCF (pH 5.5): 1271.20
ACD/KOC (pH 5.5): 5795.63
ACD/LogD (pH 7.4): 4.27
ACD/BCF (pH 7.4): 968.04
ACD/KOC (pH 7.4): 4413.49
Polar Surface Area: 56 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 65.8±3.0 dyne/cm
Molar Volume: 233.5±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) =  5.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-010  (Modified Grain method)
    Subcooled liquid VP: 9.86E-009 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):  1.341
       log Kow used: 5.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5781 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.44E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.842E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.19  (KowWin est)
  Log Kaw used:  -9.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.042
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9825
   Biowin2 (Non-Linear Model)     :   0.9689
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4134  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5602  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4436
   Biowin6 (MITI Non-Linear Model):   0.2105
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2450
 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):  1.31E-006 Pa (9.86E-009 mm Hg)
  Log Koa (Koawin est  ): 15.042
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.28 
       Octanol/air (Koa) model:  270 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.4845 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  88.1445 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.501 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.456 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.096E+004
      Log Koc:  4.321 

 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 = 2.458 (BCF = 287.1)
       log Kow used: 5.19 (estimated)

 Volatilization from Water:
    Henry LC:  3.44E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.037E+008  hours   (1.265E+007 days)
    Half-Life from Model Lake : 3.313E+009  hours   (1.38E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              82.88  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.17  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       0.0023          2.69         1000       
   Water     7.24            900          1000       
   Soil      67.9            1.8e+003     1000       
   Sediment  24.8            8.1e+003     0          
     Persistence Time: 2.37e+003 hr




                    

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