ChemSpider 2D Image | 10-Benzoyl-3,7-bis(diethylamino)phenoxazine | C27H31N3O2

10-Benzoyl-3,7-bis(diethylamino)phenoxazine

  • Molecular FormulaC27H31N3O2
  • Average mass429.554 Da
  • Monoisotopic mass429.241638 Da
  • ChemSpider ID142219

More details:

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

[3,7-Bis(diethylamino)-10H-phenoxazin-10-yl](phenyl)methanon [German] [ACD/IUPAC Name]
[3,7-Bis(diethylamino)-10H-phenoxazin-10-yl](phenyl)methanone [ACD/IUPAC Name]
[3,7-Bis(diéthylamino)-10H-phénoxazin-10-yl](phényl)méthanone [French] [ACD/IUPAC Name]
[3,7-Bis(diethylamino)-10H-phenoxazin-10-yl]phenylmethanone
10-Benzoyl-3,7-bis(diethylamino)phenoxazine
10H-Phenoxazine-3,7-diamine, 10-benzoyl-N,N,N',N'-tetraethyl-
253-327-8 [EINECS]
37060-36-9 [RN]
Methanone, [3,7-bis(diethylamino)-10H-phenoxazin-10-yl]phenyl- [ACD/Index Name]
[3,7-bis(diethylamino)phenoxazin-10-yl]-phenylmethanone
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 595.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.7±3.0 kJ/mol
Flash Point: 313.6±30.1 °C
Index of Refraction: 1.633
Molar Refractivity: 131.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.86
ACD/LogD (pH 5.5): 3.30
ACD/BCF (pH 5.5): 49.01
ACD/KOC (pH 5.5): 112.81
ACD/LogD (pH 7.4): 5.27
ACD/BCF (pH 7.4): 4580.66
ACD/KOC (pH 7.4): 10544.46
Polar Surface Area: 36 Å2
Polarizability: 52.0±0.5 10-24cm3
Surface Tension: 50.7±3.0 dyne/cm
Molar Volume: 367.2±3.0 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) =  6.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.21E-012  (Modified Grain method)
    Subcooled liquid VP: 1.05E-009 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):  0.0009861
       log Kow used: 6.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0053244 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.90E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.986E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.09  (KowWin est)
  Log Kaw used:  -10.698  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.788
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6027
   Biowin2 (Non-Linear Model)     :   0.3104
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6500  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9394  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1239
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7494
 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):  1.4E-007 Pa (1.05E-009 mm Hg)
  Log Koa (Koawin est  ): 16.788
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21.4 
       Octanol/air (Koa) model:  1.51E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 235.4139 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.545 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.797E+006
      Log Koc:  6.447 

 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 = 3.987 (BCF = 9696)
       log Kow used: 6.09 (estimated)

 Volatilization from Water:
    Henry LC:  4.9E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.476E+009  hours   (1.032E+008 days)
    Half-Life from Model Lake : 2.702E+010  hours   (1.126E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              92.50  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.73  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       0.000598        1.09         1000       
   Water     1.14            4.32e+003    1000       
   Soil      58              8.64e+003    1000       
   Sediment  40.9            3.89e+004    0          
     Persistence Time: 1.27e+004 hr

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