ChemSpider 2D Image | lavendamycin | C22H14N4O4

lavendamycin

  • Molecular FormulaC22H14N4O4
  • Average mass398.371 Da
  • Monoisotopic mass398.101501 Da
  • ChemSpider ID90882

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

1-(7-Amino-5,8-dioxo-5,8-dihydro-2-chinolinyl)-4-methyl-9H-β-carbolin-3-carbonsäure [German] [ACD/IUPAC Name]
1-(7-Amino-5,8-dioxo-5,8-dihydro-2-quinolinyl)-4-methyl-9H-β-carboline-3-carboxylic acid [ACD/IUPAC Name]
81645-09-2 [RN]
9H-Pyrido[3,4-b]indole-3-carboxylic acid, 1-(7-amino-5,8-dihydro-5,8-dioxo-2-quinolinyl)-4-methyl- [ACD/Index Name]
Acide 1-(7-amino-5,8-dioxo-5,8-dihydro-2-quinoléinyl)-4-méthyl-9H-β-carboline-3-carboxylique [French] [ACD/IUPAC Name]
lavendamycin [Wiki]
1-(7-AMINO-5,8-DIOXO-5,8-DIHYDROQUINOLIN-2-YL)-4-METHYL-9H-PYRIDO[3,4-B]INDOLE-3-CARBOXYLIC ACID
9H-Pyrido(3,4-b)indole-3-carboxylic acid, 1-(7-amino-5,8-dihydro-5,8-dioxo-2-quinolinyl)-4-methyl-
XL8988YP79

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

NSC 322370 [DBID]
NSC322370 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 790.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 120.5±3.0 kJ/mol
Flash Point: 431.5±32.9 °C
Index of Refraction: 1.800
Molar Refractivity: 109.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.24
ACD/LogD (pH 5.5): 0.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.63
ACD/LogD (pH 7.4): -0.69
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 139 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 91.6±3.0 dyne/cm
Molar Volume: 255.2±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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  670.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  292.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-015  (Modified Grain method)
    Subcooled liquid VP: 9.95E-013 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):  7.358
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  213.23 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Quinone/Hydroquinone-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.551E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -25.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.943
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4140
   Biowin2 (Non-Linear Model)     :   0.0097
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7480  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0652  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0450
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4816
 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):  1.33E-010 Pa (9.95E-013 mm Hg)
  Log Koa (Koawin est  ): 26.943
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.26E+004 
       Octanol/air (Koa) model:  2.15E+014 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 146.7081 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.875 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  1296
      Log Koc:  3.113 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.956E+023  hours   (2.898E+022 days)
    Half-Life from Model Lake : 7.588E+024  hours   (3.162E+023 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       1.76e-014       1.73         1000       
   Water     29.6            4.32e+003    1000       
   Soil      70.3            8.64e+003    1000       
   Sediment  0.0951          3.89e+004    0          
     Persistence Time: 2.5e+003 hr




                    

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