ChemSpider 2D Image | N-[2-(1-Cyclohexen-1-yl)ethyl]-2-(2-oxobenzo[cd]indol-1(2H)-yl)acetamide | C21H22N2O2

N-[2-(1-Cyclohexen-1-yl)ethyl]-2-(2-oxobenzo[cd]indol-1(2H)-yl)acetamide

  • Molecular FormulaC21H22N2O2
  • Average mass334.412 Da
  • Monoisotopic mass334.168121 Da
  • ChemSpider ID741254

More details:

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

Benz[cd]indole-1(2H)-acetamide, N-[2-(1-cyclohexen-1-yl)ethyl]-2-oxo- [ACD/Index Name]
N-[2-(1-Cyclohexen-1-yl)ethyl]-2-(2-oxobenzo[cd]indol-1(2H)-yl)acetamid [German] [ACD/IUPAC Name]
N-[2-(1-Cyclohexen-1-yl)ethyl]-2-(2-oxobenzo[cd]indol-1(2H)-yl)acetamide [ACD/IUPAC Name]
N-[2-(1-Cyclohexén-1-yl)éthyl]-2-(2-oxobenzo[cd]indol-1(2H)-yl)acétamide [French] [ACD/IUPAC Name]
667880-07-1 [RN]
AC1LI3LT
AGN-PC-0JWYY5
AKOS000382952
MCULE-5490846131
MolPort-002-006-380
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-081/42096991 [DBID]
BAS 06740055 [DBID]
ZINC00382671 [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: 607.3±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: 321.1±31.5 °C
    Index of Refraction: 1.640
    Molar Refractivity: 98.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.49
    ACD/LogD (pH 5.5): 3.32
    ACD/BCF (pH 5.5): 197.98
    ACD/KOC (pH 5.5): 1532.94
    ACD/LogD (pH 7.4): 3.32
    ACD/BCF (pH 7.4): 197.98
    ACD/KOC (pH 7.4): 1532.94
    Polar Surface Area: 49 Å2
    Polarizability: 38.9±0.5 10-24cm3
    Surface Tension: 53.4±3.0 dyne/cm
    Molar Volume: 272.7±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) =  3.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4E-012  (Modified Grain method)
    Subcooled liquid VP: 5.59E-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):  0.5263
       log Kow used: 3.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.9015 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.89E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.007E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.58  (KowWin est)
  Log Kaw used:  -7.799  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.379
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0086
   Biowin2 (Non-Linear Model)     :   0.9745
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3517  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7761  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2531
   Biowin6 (MITI Non-Linear Model):   0.0853
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3479
 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):  7.45E-008 Pa (5.59E-010 mm Hg)
  Log Koa (Koawin est  ): 11.379
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  40.3 
       Octanol/air (Koa) model:  0.0587 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.825 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.6921 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.982 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  7.422E+004
      Log Koc:  4.871 

 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 = 2.054 (BCF = 113.3)
       log Kow used: 3.58 (estimated)

 Volatilization from Water:
    Henry LC:  3.89E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.752E+006  hours   (1.147E+005 days)
    Half-Life from Model Lake : 3.003E+007  hours   (1.251E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              14.98  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.78  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       0.021           0.482        1000       
   Water     17.8            900          1000       
   Soil      80.7            1.8e+003     1000       
   Sediment  1.56            8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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