ChemSpider 2D Image | N,N-Dihexyl-1-oxo-1H-isochromene-3-carboxamide | C22H31NO3

N,N-Dihexyl-1-oxo-1H-isochromene-3-carboxamide

  • Molecular FormulaC22H31NO3
  • Average mass357.486 Da
  • Monoisotopic mass357.230408 Da
  • ChemSpider ID1380521

More details:






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

1H-2-Benzopyran-3-carboxamide, N,N-dihexyl-1-oxo- [ACD/Index Name]
N,N-Dihexyl-1-oxo-1H-isochromen-3-carboxamid [German] [ACD/IUPAC Name]
N,N-Dihexyl-1-oxo-1H-isochromene-3-carboxamide [ACD/IUPAC Name]
N,N-Dihexyl-1-oxo-1H-isochromène-3-carboxamide [French] [ACD/IUPAC Name]
353785-29-2 [RN]
AC1LX3BT
AGN-PC-0K8SDN
MCULE-2014742042
MolPort-002-819-744
N,N-dihexyl-1-oxoisochromene-3-carboxamide

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

AK-968/12687116 [DBID]
ZINC02085491 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 521.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.4±3.0 kJ/mol
    Flash Point: 268.9±30.1 °C
    Index of Refraction: 1.531
    Molar Refractivity: 103.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 6.34
    ACD/LogD (pH 5.5): 6.32
    ACD/BCF (pH 5.5): 37320.55
    ACD/KOC (pH 5.5): 65190.41
    ACD/LogD (pH 7.4): 6.32
    ACD/BCF (pH 7.4): 37320.59
    ACD/KOC (pH 7.4): 65190.48
    Polar Surface Area: 47 Å2
    Polarizability: 41.1±0.5 10-24cm3
    Surface Tension: 42.2±3.0 dyne/cm
    Molar Volume: 335.2±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) =  5.40
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  503.71  (Adapted Stein & Brown method)
        Melting Pt (deg C):  204.19  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.81E-010  (Modified Grain method)
        Subcooled liquid VP: 2.21E-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):  0.1362
           log Kow used: 5.40 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.11468 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
           Acrylamides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.60E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  9.705E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.40  (KowWin est)
      Log Kaw used:  -6.973  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.373
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1785
       Biowin2 (Non-Linear Model)     :   0.9998
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.0918  (weeks       )
       Biowin4 (Primary Survey Model) :   4.3045  (hours-days  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6530
       Biowin6 (MITI Non-Linear Model):   0.5939
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.5499
     Ready Biodegradability Prediction:   YES
    
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
    
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  2.95E-006 Pa (2.21E-008 mm Hg)
      Log Koa (Koawin est  ): 12.373
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.02 
           Octanol/air (Koa) model:  0.579 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.974 
           Mackay model           :  0.988 
           Octanol/air (Koa) model:  0.979 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  67.6169 E-12 cm3/molecule-sec
          Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.898 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
          Half-Life =     0.546 Days (at 7E11 mol/cm3)
          Half-Life =     13.097 Hrs
       Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  9.79E+004
          Log Koc:  4.991 
    
     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 = 2.459 (BCF = 287.5)
           log Kow used: 5.40 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.6E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.258E+005  hours   (1.774E+004 days)
        Half-Life from Model Lake : 4.645E+006  hours   (1.935E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:              86.88  percent
        Total biodegradation:        0.74  percent
        Total sludge adsorption:    86.15  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       0.154           2.94         1000       
       Water     12.9            360          1000       
       Soil      53.3            720          1000       
       Sediment  33.7            3.24e+003    0          
         Persistence Time: 743 hr
    
    
    
    
                        

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