ChemSpider 2D Image | Resazurin | C12H7NO4

Resazurin

  • Molecular FormulaC12H7NO4
  • Average mass229.188 Da
  • Monoisotopic mass229.037506 Da
  • ChemSpider ID10606

More details:

Featured data source
The Merck Index Online

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

Resazurin [Wiki]
10-Oxyde de 7-hydroxy-3H-phénoxazin-3-one [French] [ACD/IUPAC Name]
1FN9YD6968
208-987-1 [EINECS]
3H-Phenoxazin-3-one, 7-hydroxy-, 10-oxide [ACD/Index Name]
550-82-3 [RN]
7-Hydroxy-3H-phenoxazin-3-on-10-oxid [German] [ACD/IUPAC Name]
7-Hydroxy-3H-phenoxazin-3-one 10-oxide [ACD/IUPAC Name]
4-27-00-03594 [Beilstein]
4-27-00-03594 (Beilstein Handbook Reference) [Beilstein]
More...

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

BRN 0221382 [DBID]
C11178 [DBID]
MolMap_000044 [DBID]
NCI60_000106 [DBID]
NSC 10438 [DBID]
NSC10438 [DBID]
NSC56323 [DBID]
ZINC03793896 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 477.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.9±3.0 kJ/mol
Flash Point: 242.4±31.5 °C
Index of Refraction: 1.741
Molar Refractivity: 58.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.36
ACD/LogD (pH 5.5): 1.38
ACD/BCF (pH 5.5): 6.53
ACD/KOC (pH 5.5): 131.14
ACD/LogD (pH 7.4): 0.64
ACD/BCF (pH 7.4): 1.18
ACD/KOC (pH 7.4): 23.72
Polar Surface Area: 75 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 75.3±5.0 dyne/cm
Molar Volume: 145.7±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) =  -3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.5E-015  (Modified Grain method)
    Subcooled liquid VP: 1.74E-012 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):  1e+006
       log Kow used: -3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  609.71 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.15E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.272E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.05  (KowWin est)
  Log Kaw used:  -19.890  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.840
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8925
   Biowin2 (Non-Linear Model)     :   0.9201
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6662  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6102  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4384
   Biowin6 (MITI Non-Linear Model):   0.3155
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2416
 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):  2.32E-010 Pa (1.74E-012 mm Hg)
  Log Koa (Koawin est  ): 16.840
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E+004 
       Octanol/air (Koa) model:  1.7E+004 
   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 = 120.4164 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.066 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec
      Half-Life =     1.091 Days (at 7E11 mol/cm3)
      Half-Life =     26.194 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  1162
      Log Koc:  3.065 

 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: -3.05 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.82E+018  hours   (1.175E+017 days)
    Half-Life from Model Lake : 3.076E+019  hours   (1.282E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       3.67e-009       1.97         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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