ChemSpider 2D Image | PYROQUILON | C11H11NO

PYROQUILON

  • Molecular FormulaC11H11NO
  • Average mass173.211 Da
  • Monoisotopic mass173.084061 Da
  • ChemSpider ID82768

More details:

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

1,2,5,6-Tetrahydro-4H-pyrrolo(3,2,1-ij)quinolin-4-one
1,2,5,6-Tetrahydro-4H-pyrrolo(3,2,1-ij)quinolin-4-one (9CI)
1,2,5,6-Tetrahydro-4H-pyrrolo[3,2,1-ij]chinolin-4-on [German] [ACD/IUPAC Name]
1,2,5,6-Tétrahydro-4H-pyrrolo[3,2,1-ij]quinoléin-4-one [French] [ACD/IUPAC Name]
1,2,5,6-Tetrahydro-4H-pyrrolo[3,2,1-ij]quinolin-4-one [ACD/IUPAC Name]
4H-Pyrrolo[3,2,1-ij]quinolin-4-one, 1,2,5,6-tetrahydro- [ACD/Index Name]
5-21-08-00337 [Beilstein]
5-21-08-00337 (Beilstein Handbook Reference) [Beilstein]
57369-32-1 [RN]
MFCD00662883
More...

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

45650_RIEDEL [DBID]
BRN 1455831 [DBID]
CGA 49104 [DBID]
PH7 [DBID]
ZINC00173360 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A pyrroloquinoline that is 1,2,5,6-tetrahydro-4<element>H</element>-pyrrolo[3,2,1-<ital>ij</ital>]quinoline in which the hydrogens at position 4 are replaced by an oxo group. A fungicide used to contr ol rice blast, it is not approved wof use within the European Union. ChEBI CHEBI:45141
      A pyrroloquinoline that is 1,2,5,6-tetrahydro-4H-pyrrolo[3,2,1-ij]quinoline in which the hydrogens at position 4 are replaced by an oxo group. A fungicide used to contr; ol rice blast, it is not appro ved wof use within the European Union. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:45141
      A pyrroloquinoline that is 1,2,5,6-tetrahydro-4H-pyrrolo[3,2,1-ij]quinoline in which the hydrogens at position 4 are replaced by an oxo group. A fungicide used to control rice blast, it is not approve d wof use within the European Union. ChEBI CHEBI:45141
  • Gas Chromatography

    • Retention Index (Kovats):

      1620 (estimated with error: 83) NIST Spectra mainlib_373117, replib_290371

    • Retention Index (Linear):

      1837 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 60 C; End T: 270 C; CAS no: 57369321; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pu, Q.-L., Retention Data. NIST Mass Spectrometry Data Center., 2010.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 355.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.0±3.0 kJ/mol
Flash Point: 173.7±19.1 °C
Index of Refraction: 1.644
Molar Refractivity: 49.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.40
ACD/LogD (pH 5.5): 1.84
ACD/BCF (pH 5.5): 14.65
ACD/KOC (pH 5.5): 237.72
ACD/LogD (pH 7.4): 1.84
ACD/BCF (pH 7.4): 14.65
ACD/KOC (pH 7.4): 237.77
Polar Surface Area: 20 Å2
Polarizability: 19.7±0.5 10-24cm3
Surface Tension: 54.1±5.0 dyne/cm
Molar Volume: 137.5±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) =  1.80
    Log Kow (Exper. database match) =  1.57
       Exper. Ref:  Tomlin,C (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.92E-005  (Modified Grain method)
    MP  (exp database):  112 deg C
    VP  (exp database):  1.20E-06 mm Hg at 20 deg C
    Subcooled liquid VP: 8.7E-006 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2709
       log Kow used: 1.57 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4000 mg/L (20 deg C)
        Exper. Ref:  SHIU,WY ET AL. (1990)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1806 mg/L
    Wat Sol (Exper. database match) =  4000.00
       Exper. Ref:  SHIU,WY ET AL. (1990)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.99E-008  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 6.84E-11  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.822E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.57  (exp database)
  Log Kaw used:  -8.553  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  10.123
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9846
   Biowin2 (Non-Linear Model)     :   0.9878
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6125  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6662  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2762
   Biowin6 (MITI Non-Linear Model):   0.2680
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5017
 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):  0.00116 Pa (8.7E-006 mm Hg)
  Log Koa (Koawin est  ): 10.123
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00259 
       Octanol/air (Koa) model:  0.00326 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0854 
       Mackay model           :  0.171 
       Octanol/air (Koa) model:  0.207 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.6837 E-12 cm3/molecule-sec
      Half-Life =     0.401 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.810 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.128 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  196.3
      Log Koc:  2.293 

 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 = 0.509 (BCF = 3.228)
       log Kow used: 1.57 (expkow database)

 Volatilization from Water:
    Henry LC:  6.84E-011 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.127E+007  hours   (4.694E+005 days)
    Half-Life from Model Lake : 1.229E+008  hours   (5.121E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.000767        9.62         1000       
   Water     31.5            900          1000       
   Soil      68.4            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.22e+003 hr

Click to predict properties on the Chemicalize site


Advertisement