ChemSpider 2D Image | MFCD00064055 | C18H17NO8

MFCD00064055

  • Molecular FormulaC18H17NO8
  • Average mass375.329 Da
  • Monoisotopic mass375.095428 Da
  • ChemSpider ID111497

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

3H-Phenoxazin-3-one, 7-(β-D-galactopyranosyloxy)- [ACD/Index Name]
3-Oxo-3H-phenoxazin-7-yl β-D-galactopyranoside [ACD/IUPAC Name]
3-Oxo-3H-phenoxazin-7-yl-β-D-galactopyranosid [German] [ACD/IUPAC Name]
3-Phenoxazone 7-(β-D-galactopyranoside)
7-(β-D-galactopyranosyloxy)-3H-phenoxazin-3-one
95079-19-9 [RN]
MFCD00064055
Resorufin β-D-galactopyranoside
Resorufin β-D-galactopyranoside
Resorufin-β-D-galactopyranoside
More...

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

4335306 [DBID]
nchembio759-comp1 [DBID]
R4883_SIGMA [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 651.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.9±3.0 kJ/mol
Flash Point: 347.9±31.5 °C
Index of Refraction: 1.724
Molar Refractivity: 86.8±0.5 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -1.31
ACD/LogD (pH 5.5): -0.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.68
ACD/LogD (pH 7.4): -0.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.68
Polar Surface Area: 138 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 71.3±7.0 dyne/cm
Molar Volume: 218.8±7.0 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) =  -0.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-016  (Modified Grain method)
    Subcooled liquid VP: 2.97E-014 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):  1.277e+004
       log Kow used: -0.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.25E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.867E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.55  (KowWin est)
  Log Kaw used:  -16.760  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.210
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1685
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9611  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7726  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5110
   Biowin6 (MITI Non-Linear Model):   0.0213
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0144
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.96E-012 Pa (2.97E-014 mm Hg)
  Log Koa (Koawin est  ): 16.210
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.58E+005 
       Octanol/air (Koa) model:  3.98E+003 
   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 = 329.8733 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.346 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.575001 E-17 cm3/molecule-sec
      Half-Life =     0.250 Days (at 7E11 mol/cm3)
      Half-Life =      6.012 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    :  10
      Log Koc:  1.000 

 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: -0.55 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.669E+015  hours   (1.112E+014 days)
    Half-Life from Model Lake : 2.912E+016  hours   (1.213E+015 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       0.000509        0.689        1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 578 hr

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