ChemSpider 2D Image | N-(3-Methylbutyl)-2-(2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl)acetamide | C22H27NO4

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

  • Molecular FormulaC22H27NO4
  • Average mass369.454 Da
  • Monoisotopic mass369.194000 Da
  • ChemSpider ID4053773

More details:






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

7H-Furo[2,3-f][1]benzopyran-8-acetamide, 2,3,4,9-tetramethyl-N-(3-methylbutyl)-7-oxo- [ACD/Index Name]
N-(3-Methylbutyl)-2-(2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl)acetamid [German] [ACD/IUPAC Name]
N-(3-Methylbutyl)-2-(2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl)acetamide [ACD/IUPAC Name]
N-(3-Méthylbutyl)-2-(2,3,4,9-tétraméthyl-7-oxo-7H-furo[2,3-f]chromén-8-yl)acétamide [French] [ACD/IUPAC Name]
864820-85-9 [RN]
c22h27no4
N-(3-methylbutyl)-2-(2,3,4,9-tetramethyl-7-oxofuro[2,3-f]chromen-8-yl)acetamide

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

ZINC04089354 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 593.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.5±3.0 kJ/mol
Flash Point: 312.9±30.1 °C
Index of Refraction: 1.560
Molar Refractivity: 105.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.30
ACD/LogD (pH 5.5): 4.38
ACD/BCF (pH 5.5): 1256.26
ACD/KOC (pH 5.5): 5753.35
ACD/LogD (pH 7.4): 4.38
ACD/BCF (pH 7.4): 1256.26
ACD/KOC (pH 7.4): 5753.35
Polar Surface Area: 69 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 41.4±3.0 dyne/cm
Molar Volume: 325.2±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.05E-012  (Modified Grain method)
    Subcooled liquid VP: 1.51E-009 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):  1.427
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  70.306 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 :   7.43E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.742E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -7.517  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.637
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6086
   Biowin2 (Non-Linear Model)     :   0.7510
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4600  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7393  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1910
   Biowin6 (MITI Non-Linear Model):   0.0271
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4560
 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):  2.01E-007 Pa (1.51E-009 mm Hg)
  Log Koa (Koawin est  ): 11.637
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.9 
       Octanol/air (Koa) model:  0.106 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.895 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 333.0906 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.120 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2978
      Log Koc:  3.474 

 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 = 2.473 (BCF = 297.4)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  7.43E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.515E+006  hours   (6.311E+004 days)
    Half-Life from Model Lake : 1.652E+007  hours   (6.885E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       0.014           0.333        1000       
   Water     16.7            900          1000       
   Soil      78.1            1.8e+003     1000       
   Sediment  5.2             8.1e+003     0          
     Persistence Time: 1.12e+003 hr




                    

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