ChemSpider 2D Image | 2-(7,8-Dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[(2S)-1-hydroxy-3-methyl-2-butanyl]acetamide | C19H25NO6

2-(7,8-Dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[(2S)-1-hydroxy-3-methyl-2-butanyl]acetamide

  • Molecular FormulaC19H25NO6
  • Average mass363.405 Da
  • Monoisotopic mass363.168182 Da
  • ChemSpider ID6321444
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

2-(7,8-Dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[(2S)-1-hydroxy-3-methyl-2-butanyl]acetamid [German] [ACD/IUPAC Name]
2-(7,8-Dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[(2S)-1-hydroxy-3-methyl-2-butanyl]acetamide [ACD/IUPAC Name]
2-(7,8-Diméthoxy-4-méthyl-2-oxo-2H-chromén-3-yl)-N-[(2S)-1-hydroxy-3-méthyl-2-butanyl]acétamide [French] [ACD/IUPAC Name]
2H-1-Benzopyran-3-acetamide, N-[(1S)-1-(hydroxymethyl)-2-methylpropyl]-7,8-dimethoxy-4-methyl-2-oxo- [ACD/Index Name]
1212380-55-6 [RN]
2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]acetamide

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

ZINC06624549 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 601.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.1±3.0 kJ/mol
Flash Point: 317.4±31.5 °C
Index of Refraction: 1.537
Molar Refractivity: 95.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.65
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 18.38
ACD/KOC (pH 5.5): 279.69
ACD/LogD (pH 7.4): 1.97
ACD/BCF (pH 7.4): 18.38
ACD/KOC (pH 7.4): 279.69
Polar Surface Area: 94 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 43.1±3.0 dyne/cm
Molar Volume: 305.4±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) =  1.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-014  (Modified Grain method)
    Subcooled liquid VP: 2.28E-012 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):  618.9
       log Kow used: 1.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2284.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.035E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.08  (KowWin est)
  Log Kaw used:  -16.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.114
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3814
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5258  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0415  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6689
   Biowin6 (MITI Non-Linear Model):   0.5032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0604
 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):  3.04E-010 Pa (2.28E-012 mm Hg)
  Log Koa (Koawin est  ): 17.114
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.87E+003 
       Octanol/air (Koa) model:  3.19E+004 
   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 =  83.4469 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.538 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   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    :  135.1
      Log Koc:  2.131 

 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 = -0.521 (BCF = 0.3011)
       log Kow used: 1.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.939E+014  hours   (2.058E+013 days)
    Half-Life from Model Lake : 5.388E+015  hours   (2.245E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       1.8e-005        0.282        1000       
   Water     39.7            900          1000       
   Soil      60.2            1.8e+003     1000       
   Sediment  0.0853          8.1e+003     0          
     Persistence Time: 1.07e+003 hr




                    

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