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

    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






    Advertisement