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Search term: MF = 'C_{28}H_{37}NO_{7}'
ChemSpider 2D Image | 8-[3-(Diethylamino)-1-(3,4,5-trimethoxyphenyl)propyl]-5,7-dimethoxy-4-methyl-2H-chromen-2-one | C28H37NO7

8-[3-(Diethylamino)-1-(3,4,5-trimethoxyphenyl)propyl]-5,7-dimethoxy-4-methyl-2H-chromen-2-one

  • Molecular FormulaC28H37NO7
  • Average mass499.596 Da
  • Monoisotopic mass499.256989 Da
  • ChemSpider ID20577538

More details:

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

2H-1-Benzopyran-2-one, 8-[3-(diethylamino)-1-(3,4,5-trimethoxyphenyl)propyl]-5,7-dimethoxy-4-methyl- [ACD/Index Name]
8-[3-(Diethylamino)-1-(3,4,5-trimethoxyphenyl)propyl]-5,7-dimethoxy-4-methyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
8-[3-(Diethylamino)-1-(3,4,5-trimethoxyphenyl)propyl]-5,7-dimethoxy-4-methyl-2H-chromen-2-one [ACD/IUPAC Name]
8-[3-(Diéthylamino)-1-(3,4,5-triméthoxyphényl)propyl]-5,7-diméthoxy-4-méthyl-2H-chromén-2-one [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 641.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.7±3.0 kJ/mol
Flash Point: 341.7±31.5 °C
Index of Refraction: 1.541
Molar Refractivity: 138.7±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 4.82
ACD/LogD (pH 5.5): 1.49
ACD/BCF (pH 5.5): 1.45
ACD/KOC (pH 5.5): 6.00
ACD/LogD (pH 7.4): 1.96
ACD/BCF (pH 7.4): 4.30
ACD/KOC (pH 7.4): 17.86
Polar Surface Area: 76 Å2
Polarizability: 55.0±0.5 10-24cm3
Surface Tension: 40.2±3.0 dyne/cm
Molar Volume: 441.5±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) =  4.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  596.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.59E-013  (Modified Grain method)
    Subcooled liquid VP: 9.01E-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):  0.9191
       log Kow used: 4.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0043115 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.852E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.57  (KowWin est)
  Log Kaw used:  -13.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.925
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1928
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6151  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3850  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6829
   Biowin6 (MITI Non-Linear Model):   0.2400
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1506
 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):  1.2E-008 Pa (9.01E-011 mm Hg)
  Log Koa (Koawin est  ): 17.925
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  250 
       Octanol/air (Koa) model:  2.07E+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 = 332.8893 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.134 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   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    :  7.706E+006
      Log Koc:  6.887 

 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 = 2.818 (BCF = 658.1)
       log Kow used: 4.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.212E+012  hours   (5.049E+010 days)
    Half-Life from Model Lake : 1.322E+013  hours   (5.508E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              59.66  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.11  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       2.93e-005       0.558        1000       
   Water     3.51            4.32e+003    1000       
   Soil      90.2            8.64e+003    1000       
   Sediment  6.33            3.89e+004    0          
     Persistence Time: 8.63e+003 hr

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