ChemSpider 2D Image | 2-[9-(3-Methylbutyl)-9H-carbazol-3-yl]acetamide | C19H22N2O

2-[9-(3-Methylbutyl)-9H-carbazol-3-yl]acetamide

  • Molecular FormulaC19H22N2O
  • Average mass294.391 Da
  • Monoisotopic mass294.173218 Da
  • ChemSpider ID1472134

More details:






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

2-[9-(3-Methylbutyl)-9H-carbazol-3-yl]acetamid [German] [ACD/IUPAC Name]
2-[9-(3-Methylbutyl)-9H-carbazol-3-yl]acetamide [ACD/IUPAC Name]
2-[9-(3-Méthylbutyl)-9H-carbazol-3-yl]acétamide [French] [ACD/IUPAC Name]
9H-Carbazole-3-acetamide, 9-(3-methylbutyl)- [ACD/Index Name]
2-[9-(3-Methyl-butyl)-9H-carbazol-3-yl]-acetamide
2-[9-(3-methylbutyl)carbazol-3-yl]acetamide
56296-96-9 [RN]
C19H22N2O

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

BIM-0025275.P001 [DBID]
CBMicro_025030 [DBID]
ZINC02293746 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 471.1±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.4±3.0 kJ/mol
Flash Point: 238.7±26.5 °C
Index of Refraction: 1.610
Molar Refractivity: 88.8±0.5 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.16
ACD/LogD (pH 5.5): 4.43
ACD/BCF (pH 5.5): 1369.49
ACD/KOC (pH 5.5): 6119.94
ACD/LogD (pH 7.4): 4.43
ACD/BCF (pH 7.4): 1369.49
ACD/KOC (pH 7.4): 6119.95
Polar Surface Area: 48 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 43.0±7.0 dyne/cm
Molar Volume: 256.0±7.0 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) =  4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-009  (Modified Grain method)
    Subcooled liquid VP: 1.13E-007 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):  0.2263
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0278 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.91E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.670E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -9.796  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.076
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6669
   Biowin2 (Non-Linear Model)     :   0.4685
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1647  (months      )
   Biowin4 (Primary Survey Model) :   3.2719  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0711
   Biowin6 (MITI Non-Linear Model):   0.0120
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8695
 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):  1.51E-005 Pa (1.13E-007 mm Hg)
  Log Koa (Koawin est  ): 14.076
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.199 
       Octanol/air (Koa) model:  29.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.878 
       Mackay model           :  0.941 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 217.5183 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.590 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.909 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.351E+004
      Log Koc:  4.525 

 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 = 2.597 (BCF = 395.6)
       log Kow used: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  3.91E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.569E+008  hours   (1.071E+007 days)
    Half-Life from Model Lake : 2.803E+009  hours   (1.168E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              44.19  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.76  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       0.000202        1.18         1000       
   Water     8.12            1.44e+003    1000       
   Soil      87.1            2.88e+003    1000       
   Sediment  4.78            1.3e+004     0          
     Persistence Time: 2.99e+003 hr




                    

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