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Search term: DKYDTFCHFHKRQH (Found by InChIKey (skeleton match))

ChemSpider 2D Image | 2-[4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-3-yl]-4-ethyl-5-methoxyphenol | C20H20N2O4

2-[4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-3-yl]-4-ethyl-5-methoxyphenol

  • Molecular FormulaC20H20N2O4
  • Average mass352.384 Da
  • Monoisotopic mass352.142303 Da
  • ChemSpider ID10392121

More details:






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

2-[4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-3-yl]-4-ethyl-5-methoxyphenol [ACD/IUPAC Name]
2-[4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-3-yl]-4-ethyl-5-methoxyphenol [German] [ACD/IUPAC Name]
2-[4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-3-yl]-4-éthyl-5-méthoxyphénol [French] [ACD/IUPAC Name]
Phenol, 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-3-yl]-4-ethyl-5-methoxy- [ACD/Index Name]
171009-12-4 [RN]
2-(4-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-1H-pyrazol-3-yl)-4-ethyl-5-methoxyphenol
2-(4-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)pyrazol-3-yl)-4-ethyl-5-methoxyphenol
2-[4-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-1H-pyrazol-3-yl]-4-ethyl-5-methoxy-phenol
6-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-dihydropyrazol-3-ylidene]-4-ethyl-3-methoxycyclohexa-2,4-dien-1-one
AC1O9EU9
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 539.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.7±3.0 kJ/mol
Flash Point: 280.0±30.1 °C
Index of Refraction: 1.620
Molar Refractivity: 96.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.03
ACD/LogD (pH 5.5): 3.20
ACD/BCF (pH 5.5): 159.02
ACD/KOC (pH 5.5): 1309.94
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 147.73
ACD/KOC (pH 7.4): 1216.93
Polar Surface Area: 77 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 55.2±3.0 dyne/cm
Molar Volume: 275.7±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) =  4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.17E-013  (Modified Grain method)
    Subcooled liquid VP: 6.96E-011 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):  5.089
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4263 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.888E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -14.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.301
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1460
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2276  (months      )
   Biowin4 (Primary Survey Model) :   3.5418  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3476
   Biowin6 (MITI Non-Linear Model):   0.1108
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3573
 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):  9.28E-009 Pa (6.96E-011 mm Hg)
  Log Koa (Koawin est  ): 18.301
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  323 
       Octanol/air (Koa) model:  4.91E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 216.0865 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.594 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.345E+005
      Log Koc:  5.129 

 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 = 2.592 (BCF = 390.7)
       log Kow used: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.717E+012  hours   (1.965E+011 days)
    Half-Life from Model Lake : 5.146E+013  hours   (2.144E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              44.19  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.76  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       2.18e-005       1.19         1000       
   Water     8.1             1.44e+003    1000       
   Soil      87.1            2.88e+003    1000       
   Sediment  4.77            1.3e+004     0          
     Persistence Time: 3e+003 hr




                    

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