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Search term: MNYCDKPEAONBQK-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | N-[(9-Methyl-9H-carbazol-3-yl)methyl]acetamide | C16H16N2O

N-[(9-Methyl-9H-carbazol-3-yl)methyl]acetamide

  • Molecular FormulaC16H16N2O
  • Average mass252.311 Da
  • Monoisotopic mass252.126266 Da
  • ChemSpider ID8530309

More details:

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

Acetamide, N-[(9-methyl-9H-carbazol-3-yl)methyl]- [ACD/Index Name]
N-[(9-Methyl-9H-carbazol-3-yl)methyl]acetamid [German] [ACD/IUPAC Name]
N-[(9-Methyl-9H-carbazol-3-yl)methyl]acetamide [ACD/IUPAC Name]
N-[(9-Méthyl-9H-carbazol-3-yl)méthyl]acétamide [French] [ACD/IUPAC Name]
N-(9-Methyl-9H-carbazol-3-ylmethyl)-acetamide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 456.0±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.6±3.0 kJ/mol
Flash Point: 229.6±26.5 °C
Index of Refraction: 1.624
Molar Refractivity: 76.1±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.51
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 167.84
ACD/KOC (pH 5.5): 1362.05
ACD/LogD (pH 7.4): 3.23
ACD/BCF (pH 7.4): 167.84
ACD/KOC (pH 7.4): 1362.05
Polar Surface Area: 34 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 43.0±7.0 dyne/cm
Molar Volume: 215.7±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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-008  (Modified Grain method)
    Subcooled liquid VP: 6.87E-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):  6.472
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  102.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.76E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.233E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -9.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.808
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6323
   Biowin2 (Non-Linear Model)     :   0.4736
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3326  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4011  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0059
   Biowin6 (MITI Non-Linear Model):   0.0188
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6411
 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):  9.16E-005 Pa (6.87E-007 mm Hg)
  Log Koa (Koawin est  ): 12.808
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0328 
       Octanol/air (Koa) model:  1.58 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.542 
       Mackay model           :  0.724 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.6962 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.609 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.633 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4570
      Log Koc:  3.660 

 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 = 1.500 (BCF = 31.63)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.76E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.37E+008  hours   (1.404E+007 days)
    Half-Life from Model Lake : 3.676E+009  hours   (1.532E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.66  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.55  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       5.61e-005       1.22         1000       
   Water     13.5            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  0.226           8.1e+003     0          
     Persistence Time: 1.75e+003 hr

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