ChemSpider 2D Image | 2-[(5-Hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-chromen-7-yl)oxy]-N-(3-isopropoxypropyl)acetamide | C19H27NO6

2-[(5-Hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-chromen-7-yl)oxy]-N-(3-isopropoxypropyl)acetamide

  • Molecular FormulaC19H27NO6
  • Average mass365.421 Da
  • Monoisotopic mass365.183838 Da
  • ChemSpider ID6321376

More details:

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

2-[(5-Hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-chromen-7-yl)oxy]-N-(3-isopropoxypropyl)acetamid [German] [ACD/IUPAC Name]
2-[(5-Hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-chromen-7-yl)oxy]-N-(3-isopropoxypropyl)acetamide [ACD/IUPAC Name]
2-[(5-Hydroxy-2,2-diméthyl-4-oxo-3,4-dihydro-2H-chromén-7-yl)oxy]-N-(3-isopropoxypropyl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[(3,4-dihydro-5-hydroxy-2,2-dimethyl-4-oxo-2H-1-benzopyran-7-yl)oxy]-N-[3-(1-methylethoxy)propyl]- [ACD/Index Name]
2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]-N-(3-propan-2-yloxypropyl)acetamide
931291-20-2 [RN]

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

ZINC06624495 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 587.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 91.0±3.0 kJ/mol
    Flash Point: 309.1±30.1 °C
    Index of Refraction: 1.524
    Molar Refractivity: 95.8±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.61
    ACD/LogD (pH 5.5): 3.12
    ACD/BCF (pH 5.5): 137.53
    ACD/KOC (pH 5.5): 1175.87
    ACD/LogD (pH 7.4): 2.77
    ACD/BCF (pH 7.4): 62.25
    ACD/KOC (pH 7.4): 532.20
    Polar Surface Area: 94 Å2
    Polarizability: 38.0±0.5 10-24cm3
    Surface Tension: 42.9±3.0 dyne/cm
    Molar Volume: 312.9±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.67E-012  (Modified Grain method)
    Subcooled liquid VP: 5.34E-010 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):  54.68
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21498 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.00E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.227E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -13.911  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.891
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6389
   Biowin2 (Non-Linear Model)     :   0.5770
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0343  (months      )
   Biowin4 (Primary Survey Model) :   3.5345  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5779
   Biowin6 (MITI Non-Linear Model):   0.3304
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9695
 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):  7.12E-008 Pa (5.34E-010 mm Hg)
  Log Koa (Koawin est  ): 16.891
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  42.1 
       Octanol/air (Koa) model:  1.91E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 241.2242 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.532 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    :  231.3
      Log Koc:  2.364 

 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 = 0.751 (BCF = 5.633)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  3E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.731E+012  hours   (1.554E+011 days)
    Half-Life from Model Lake :  4.07E+013  hours   (1.696E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               5.52  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       3.81e-006       1.06         1000       
   Water     10.8            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  0.258           1.3e+004     0          
     Persistence Time: 2.67e+003 hr

    Click to predict properties on the Chemicalize site


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