ChemSpider 2D Image | N-(3-Isopropoxypropyl)-2-(3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl)acetamide | C22H27NO5

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

  • Molecular FormulaC22H27NO5
  • Average mass385.453 Da
  • Monoisotopic mass385.188934 Da
  • ChemSpider ID4053810

More details:

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

7H-Furo[2,3-f][1]benzopyran-8-acetamide, 3,4,9-trimethyl-N-[3-(1-methylethoxy)propyl]-7-oxo- [ACD/Index Name]
N-(3-Isopropoxypropyl)-2-(3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl)acetamid [German] [ACD/IUPAC Name]
N-(3-Isopropoxypropyl)-2-(3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl)acetamide [ACD/IUPAC Name]
N-(3-Isopropoxypropyl)-2-(3,4,9-triméthyl-7-oxo-7H-furo[2,3-f]chromén-8-yl)acétamide [French] [ACD/IUPAC Name]
864821-00-1 [RN]
N-(3-propan-2-yloxypropyl)-2-(3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl)acetamide

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

ZINC04089388 [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: 603.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.8±3.0 kJ/mol
    Flash Point: 318.7±31.5 °C
    Index of Refraction: 1.556
    Molar Refractivity: 106.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.11
    ACD/LogD (pH 5.5): 3.67
    ACD/BCF (pH 5.5): 363.60
    ACD/KOC (pH 5.5): 2368.63
    ACD/LogD (pH 7.4): 3.67
    ACD/BCF (pH 7.4): 363.60
    ACD/KOC (pH 7.4): 2368.63
    Polar Surface Area: 78 Å2
    Polarizability: 42.3±0.5 10-24cm3
    Surface Tension: 42.5±3.0 dyne/cm
    Molar Volume: 331.8±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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.13E-012  (Modified Grain method)
    Subcooled liquid VP: 6.95E-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):  15.04
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  839.95 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.55E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.056E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -9.644  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.454
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2536
   Biowin2 (Non-Linear Model)     :   0.0722
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4160  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7065  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2001
   Biowin6 (MITI Non-Linear Model):   0.0238
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6812
 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):  9.27E-008 Pa (6.95E-010 mm Hg)
  Log Koa (Koawin est  ): 12.454
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  32.4 
       Octanol/air (Koa) model:  0.698 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 332.3830 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.169 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    40.625000 E-17 cm3/molecule-sec
      Half-Life =     0.028 Days (at 7E11 mol/cm3)
      Half-Life =     40.621 Min
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  333.4
      Log Koc:  2.523 

 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 = 1.463 (BCF = 29.01)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  5.55E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.071E+008  hours   (8.63E+006 days)
    Half-Life from Model Lake : 2.259E+009  hours   (9.414E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       0.0142          0.361        1000       
   Water     19.3            900          1000       
   Soil      80.4            1.8e+003     1000       
   Sediment  0.292           8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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