ChemSpider 2D Image | nybomycin | C16H14N2O4

nybomycin

  • Molecular FormulaC16H14N2O4
  • Average mass298.293 Da
  • Monoisotopic mass298.095367 Da
  • ChemSpider ID147953

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

2H,4H-Oxazolo[5,4,3-ij]pyrido[3,2-g]quinoline-4,10(11H)-dione, 8-(hydroxymethyl)-6,11-dimethyl- [ACD/Index Name]
30408-30-1 [RN]
6,11-Dimethyl-8-(hydroxymethyl)pyrido(3,2-g)oxazolo(5,4,3-ij)quinoline-4,10(2H,11H)-dione
6,11-Dimethyl-8-(hydroxymethyl)pyrido[3,2-g]oxazolo[5,4,3-ij]quinoline-4,10(2H,11H)-dione
8-(Hydroxymethyl)-6,11-dimethyl-2H,4H-oxazolo[5,4,3-ij]pyrido[3,2-g]quinoline-4,10(11H)-dione
8-(Hydroxymethyl)-6,11-dimethyl-4H-(1,3)oxazolo(5,4,3-ij)pyrido(3,2-g)quinoline-4,10(11H)-dione
8-(Hydroxymethyl)-6,11-dimethyl-4H-[1,3]oxazolo[5,4,3-ij]pyrido[3,2-g]chinolin-4,10(11H)-dion [German] [ACD/IUPAC Name]
8-(Hydroxyméthyl)-6,11-diméthyl-4H-[1,3]oxazolo[5,4,3-ij]pyrido[3,2-g]quinoléine-4,10(11H)-dione [French] [ACD/IUPAC Name]
8-(Hydroxymethyl)-6,11-dimethyl-4H-[1,3]oxazolo[5,4,3-ij]pyrido[3,2-g]quinoline-4,10(11H)-dione [ACD/IUPAC Name]
NLB430F005
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS130803 [DBID]
AIDS-130803 [DBID]
NCI60_004922 [DBID]
NSC 613948 [DBID]
NSC613948 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 538.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.9±3.0 kJ/mol
Flash Point: 279.6±30.1 °C
Index of Refraction: 1.737
Molar Refractivity: 77.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.31
ACD/LogD (pH 5.5): 0.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 30.56
ACD/LogD (pH 7.4): 0.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 30.56
Polar Surface Area: 70 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 80.1±5.0 dyne/cm
Molar Volume: 192.8±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) =  -0.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.04E-013  (Modified Grain method)
    Subcooled liquid VP: 3.98E-011 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):  669.8
       log Kow used: -0.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34958 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylamides
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.781E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.04  (KowWin est)
  Log Kaw used:  -13.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.070
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3165
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5334  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0348  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5249
   Biowin6 (MITI Non-Linear Model):   0.2487
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4845
 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):  5.31E-009 Pa (3.98E-011 mm Hg)
  Log Koa (Koawin est  ): 13.070
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  565 
       Octanol/air (Koa) model:  2.88 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.0840 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.509 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    27.299999 E-17 cm3/molecule-sec
      Half-Life =     0.042 Days (at 7E11 mol/cm3)
      Half-Life =      1.007 Hrs
   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    :  25.65
      Log Koc:  1.409 

 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: -0.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.322E+011  hours   (2.218E+010 days)
    Half-Life from Model Lake : 5.806E+012  hours   (2.419E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000852        0.755        1000       
   Water     45.9            900          1000       
   Soil      54              1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 972 hr




                    

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