ChemSpider 2D Image | N-[3-(Dimethylamino)propyl]-2-(2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl)acetamide | C22H28N2O4

N-[3-(Dimethylamino)propyl]-2-(2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl)acetamide

  • Molecular FormulaC22H28N2O4
  • Average mass384.469 Da
  • Monoisotopic mass384.204895 Da
  • ChemSpider ID4148977

More details:

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

7H-Furo[2,3-f][1]benzopyran-8-acetamide, N-[3-(dimethylamino)propyl]-2,3,4,9-tetramethyl-7-oxo- [ACD/Index Name]
N-[3-(Dimethylamino)propyl]-2-(2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl)acetamid [German] [ACD/IUPAC Name]
N-[3-(Dimethylamino)propyl]-2-(2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl)acetamide [ACD/IUPAC Name]
N-[3-(Diméthylamino)propyl]-2-(2,3,4,9-tétraméthyl-7-oxo-7H-furo[2,3-f]chromén-8-yl)acétamide [French] [ACD/IUPAC Name]
896062-87-6 [RN]
N-[3-(dimethylamino)propyl]-2-(2,3,4,9-tetramethyl-7-oxofuro[2,3-f]chromen-8-yl)acetamide

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 608.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.3±3.0 kJ/mol
    Flash Point: 321.5±31.5 °C
    Index of Refraction: 1.570
    Molar Refractivity: 108.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.72
    ACD/LogD (pH 5.5): 0.44
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.78
    ACD/LogD (pH 7.4): 1.68
    ACD/BCF (pH 7.4): 4.27
    ACD/KOC (pH 7.4): 31.27
    Polar Surface Area: 72 Å2
    Polarizability: 43.2±0.5 10-24cm3
    Surface Tension: 43.6±3.0 dyne/cm
    Molar Volume: 332.1±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-012  (Modified Grain method)
    Subcooled liquid VP: 5.09E-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):  32.83
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6608.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.298E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -11.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.488
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3962
   Biowin2 (Non-Linear Model)     :   0.2088
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1721  (months      )
   Biowin4 (Primary Survey Model) :   3.4297  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1616
   Biowin6 (MITI Non-Linear Model):   0.0131
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3390
 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):  6.79E-008 Pa (5.09E-010 mm Hg)
  Log Koa (Koawin est  ): 13.488
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  44.2 
       Octanol/air (Koa) model:  7.55 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 409.5834 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.802 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    46.881248 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     35.200 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    :  2329
      Log Koc:  3.367 

 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 = 1.162 (BCF = 14.53)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.493E+009  hours   (2.289E+008 days)
    Half-Life from Model Lake : 5.992E+010  hours   (2.497E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  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       0.00267         0.303        1000       
   Water     17.2            1.44e+003    1000       
   Soil      82.7            2.88e+003    1000       
   Sediment  0.127           1.3e+004     0          
     Persistence Time: 1.94e+003 hr

    Click to predict properties on the Chemicalize site


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