ChemSpider 2D Image | 24ME8Z95KB | C21H18N2O4

24ME8Z95KB

  • Molecular FormulaC21H18N2O4
  • Average mass362.379 Da
  • Monoisotopic mass362.126648 Da
  • ChemSpider ID4215013

More details:






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

?-aminoorcein
24ME8Z95KB
3H-Phenoxazin-3-one, 7-amino-8-(2,4-dihydroxy-6-methylphenyl)-1,9-dimethyl- [ACD/Index Name]
7-Amino-8-(2,4-dihydroxy-6-methylphenyl)-1,9-dimethyl-3H-phenoxazin-3-on [German] [ACD/IUPAC Name]
7-Amino-8-(2,4-dihydroxy-6-methylphenyl)-1,9-dimethyl-3H-phenoxazin-3-one [ACD/IUPAC Name]
7-Amino-8-(2,4-dihydroxy-6-méthylphényl)-1,9-diméthyl-3H-phénoxazin-3-one [French] [ACD/IUPAC Name]
α-aminoorcein
α-AMINOORCEIN
1400-62-0 [RN]
215-750-6 [EINECS]
More...

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

ZINC04521758 [DBID]
  • Miscellaneous
    • Chemical Class:

      A member of the class of phenoxazines that is 1,9-dimethyl-3<element>H</element>-phenoxazin-3-one carrying additional amino and 2,4-dihydroxy-6-methylphenyl substituents at positions 7 and 8 respectiv ely. A component of orcein, a mixture of dyes isolated from lichens. ChEBI CHEBI:90306

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

Density: 1.4±0.1 g/cm3
Boiling Point: 579.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.9±3.0 kJ/mol
Flash Point: 304.3±30.1 °C
Index of Refraction: 1.695
Molar Refractivity: 97.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.74
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 52.16
ACD/KOC (pH 5.5): 585.84
ACD/LogD (pH 7.4): 2.55
ACD/BCF (pH 7.4): 50.41
ACD/KOC (pH 7.4): 566.17
Polar Surface Area: 105 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 53.6±7.0 dyne/cm
Molar Volume: 253.7±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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.19E-015  (Modified Grain method)
    Subcooled liquid VP: 2.07E-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):  50.94
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.233 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.730E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -18.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.206
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8210
   Biowin2 (Non-Linear Model)     :   0.6732
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1459  (months      )
   Biowin4 (Primary Survey Model) :   3.2137  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0381
   Biowin6 (MITI Non-Linear Model):   0.0068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7506
 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):  2.76E-010 Pa (2.07E-012 mm Hg)
  Log Koa (Koawin est  ): 21.206
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09E+004 
       Octanol/air (Koa) model:  3.94E+008 
   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 = 261.5180 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.448 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.012500 E-17 cm3/molecule-sec
      Half-Life =     0.569 Days (at 7E11 mol/cm3)
      Half-Life =     13.667 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    :  5.478E+004
      Log Koc:  4.739 

 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 = 1.635 (BCF = 43.17)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.838E+016  hours   (2.849E+015 days)
    Half-Life from Model Lake : 7.459E+017  hours   (3.108E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               5.95  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.83  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       6.01e-008       0.916        1000       
   Water     10.6            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  0.284           1.3e+004     0          
     Persistence Time: 2.69e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement