ChemSpider 2D Image | Macromomycin B | C12H11NO5

Macromomycin B

  • Molecular FormulaC12H11NO5
  • Average mass249.219 Da
  • Monoisotopic mass249.063721 Da
  • ChemSpider ID4678085

More details:






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

2H-1,4-Benzoxazine-5-carboxylic acid, 3,4-dihydro-7-methoxy-2-methylene-3-oxo-, methyl ester [ACD/Index Name]
7-Méthoxy-2-méthylène-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylate de méthyle [French] [ACD/IUPAC Name]
Macromomycin B [Wiki]
Methyl 7-methoxy-2-methylene-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylate [ACD/IUPAC Name]
Methyl-7-methoxy-2-methylen-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-5-carboxylat [German] [ACD/IUPAC Name]
12634-34-3 [RN]
70213-45-5 [RN]
Auromomycin
Macromomycin I
MACROMOMYCIN I PROTEIN
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 480.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.4±3.0 kJ/mol
Flash Point: 244.1±28.7 °C
Index of Refraction: 1.578
Molar Refractivity: 61.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.76
ACD/LogD (pH 5.5): 1.92
ACD/BCF (pH 5.5): 16.90
ACD/KOC (pH 5.5): 263.40
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 16.90
ACD/KOC (pH 7.4): 263.40
Polar Surface Area: 74 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 51.8±5.0 dyne/cm
Molar Volume: 184.2±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) =  0.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.33E-008  (Modified Grain method)
    Subcooled liquid VP: 3.24E-006 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):  4038
       log Kow used: 0.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2864.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.577E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.90  (KowWin est)
  Log Kaw used:  -10.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.152
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2770
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6182  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0768  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8612
   Biowin6 (MITI Non-Linear Model):   0.8381
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2990
 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):  0.000432 Pa (3.24E-006 mm Hg)
  Log Koa (Koawin est  ): 11.152
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00694 
       Octanol/air (Koa) model:  0.0348 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.201 
       Mackay model           :  0.357 
       Octanol/air (Koa) model:  0.736 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.9742 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.223 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.875000 E-17 cm3/molecule-sec
      Half-Life =     1.310 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 Hrs
   Fraction sorbed to airborne particulates (phi): 0.279 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.276E-001  L/mol-sec
  Kb Half-Life at pH 8:      62.876  days   
  Kb Half-Life at pH 7:       1.721  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.747E+008  hours   (2.811E+007 days)
    Half-Life from Model Lake :  7.36E+009  hours   (3.067E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       2.38e-005       2.27         1000       
   Water     41.7            900          1000       
   Soil      58.2            1.8e+003     1000       
   Sediment  0.0863          8.1e+003     0          
     Persistence Time: 1.04e+003 hr




                    

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