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Search term: HFYIYJMOLPFVCL-UHFFFAOYSA-N (Found by synonym)
ChemSpider 2D Image | 6-Methyl-1,2-dihydro-pyrrolo[3,2,1-ij]quinolin-4-one | C12H11NO

6-Methyl-1,2-dihydro-pyrrolo[3,2,1-ij]quinolin-4-one

  • Molecular FormulaC12H11NO
  • Average mass185.222 Da
  • Monoisotopic mass185.084061 Da
  • ChemSpider ID637395

More details:

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

4H-Pyrrolo[3,2,1-ij]quinolin-4-one, 1,2-dihydro-6-methyl- [ACD/Index Name]
6-Methyl-1,2-dihydro-4H-pyrrolo[3,2,1-ij]chinolin-4-on [German] [ACD/IUPAC Name]
6-Méthyl-1,2-dihydro-4H-pyrrolo[3,2,1-ij]quinoléin-4-one [French] [ACD/IUPAC Name]
6-Methyl-1,2-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-4-one [ACD/IUPAC Name]
6-Methyl-1,2-dihydro-pyrrolo[3,2,1-ij]quinolin-4-one
57625-61-3 [RN]
6-methyl-1H-pyrrolo[3,2,1-ij]quinolin-4(2H)-one
AC1LE3O4
AGN-PC-0JVKJU
AKOS003277734
More...

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

A2829/0119503 [DBID]
EU-0086604 [DBID]
ZINC00141805 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 305.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.6±3.0 kJ/mol
Flash Point: 139.4±19.1 °C
Index of Refraction: 1.657
Molar Refractivity: 54.1±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.22
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 16.51
ACD/KOC (pH 5.5): 259.00
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 16.51
ACD/KOC (pH 7.4): 259.01
Polar Surface Area: 20 Å2
Polarizability: 21.5±0.5 10-24cm3
Surface Tension: 53.0±5.0 dyne/cm
Molar Volume: 147.1±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) =  2.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.93E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000245 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):  789.3
       log Kow used: 2.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  788.93 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.047E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.13  (KowWin est)
  Log Kaw used:  -6.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.506
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9242
   Biowin2 (Non-Linear Model)     :   0.9746
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6608  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7174  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2830
   Biowin6 (MITI Non-Linear Model):   0.1954
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4130
 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):  0.0327 Pa (0.000245 mm Hg)
  Log Koa (Koawin est  ): 8.506
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.18E-005 
       Octanol/air (Koa) model:  7.87E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00331 
       Mackay model           :  0.00729 
       Octanol/air (Koa) model:  0.00626 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.5227 E-12 cm3/molecule-sec
      Half-Life =     0.220 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.645 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0053 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  324.5
      Log Koc:  2.511 

 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 = 0.939 (BCF = 8.693)
       log Kow used: 2.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.736E+004  hours   (3224 days)
    Half-Life from Model Lake : 8.441E+005  hours   (3.517E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.29  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       0.0438          1.46         1000       
   Water     24.8            900          1000       
   Soil      75              1.8e+003     1000       
   Sediment  0.113           8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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