ChemSpider 2D Image | 2-[(3-Methyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-2-yl)oxy]acetamide | C16H17NO4

2-[(3-Methyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-2-yl)oxy]acetamide

  • Molecular FormulaC16H17NO4
  • Average mass287.310 Da
  • Monoisotopic mass287.115753 Da
  • ChemSpider ID1043509

More details:






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

2-[(3-Methyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-2-yl)oxy]acetamid [German] [ACD/IUPAC Name]
2-[(3-Methyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-2-yl)oxy]acetamide [ACD/IUPAC Name]
2-[(3-Méthyl-6-oxo-7,8,9,10-tétrahydro-6H-benzo[c]chromén-2-yl)oxy]acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[(7,8,9,10-tetrahydro-3-methyl-6-oxo-6H-dibenzo[b,d]pyran-2-yl)oxy]- [ACD/Index Name]
2-(3-Methyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-2-yloxy)-acetamide
2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-2-yl)oxy]acetamide
C16H17NO4

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

ZINC01050219 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 580.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.8±3.0 kJ/mol
Flash Point: 308.0±26.4 °C
Index of Refraction: 1.611
Molar Refractivity: 75.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.60
ACD/LogD (pH 5.5): 2.66
ACD/BCF (pH 5.5): 61.55
ACD/KOC (pH 5.5): 664.24
ACD/LogD (pH 7.4): 2.66
ACD/BCF (pH 7.4): 61.55
ACD/KOC (pH 7.4): 664.24
Polar Surface Area: 79 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 57.4±5.0 dyne/cm
Molar Volume: 218.3±5.0 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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.78E-010  (Modified Grain method)
    Subcooled liquid VP: 3.53E-008 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):  172.2
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  289.67 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.31E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.299E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -10.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.680
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1817
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5173  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8762  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7092
   Biowin6 (MITI Non-Linear Model):   0.6919
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3986
 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):  4.71E-006 Pa (3.53E-008 mm Hg)
  Log Koa (Koawin est  ): 12.680
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.637 
       Octanol/air (Koa) model:  1.17 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.958 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.7365 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.919 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1064.699951 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.550 Min
   Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1075
      Log Koc:  3.031 

 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 = 1.037 (BCF = 10.89)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  9.31E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.066E+009  hours   (4.442E+007 days)
    Half-Life from Model Lake : 1.163E+010  hours   (4.845E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  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       0.000242        0.0255       1000       
   Water     20.1            900          1000       
   Soil      79.8            1.8e+003     1000       
   Sediment  0.11            8.1e+003     0          
     Persistence Time: 1.37e+003 hr




                    

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