ChemSpider 2D Image | 5-(4-Morpholinyl)benzo[a]phenazine | C20H17N3O

5-(4-Morpholinyl)benzo[a]phenazine

  • Molecular FormulaC20H17N3O
  • Average mass315.368 Da
  • Monoisotopic mass315.137177 Da
  • ChemSpider ID546158

More details:

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

4-(benzo[a]phenazin-5-yl)morpholine
5-(4-Morpholinyl)benzo[a]phenazin [German] [ACD/IUPAC Name]
5-(4-Morpholinyl)benzo[a]phenazine [ACD/IUPAC Name]
5-(4-Morpholinyl)benzo[a]phénazine [French] [ACD/IUPAC Name]
5-(morpholin-4-yl)benzo[a]phenazine
5-Morpholin-4-yl-benzo[a]phenazine
Benzo[a]phenazine, 5-(4-morpholinyl)- [ACD/Index Name]
10060-79-4 [RN]
4-benzo[a]phenazin-5-ylmorpholine
5-morpholinobenzo[a]phenazine
More...

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

A2138/0089757 [DBID]
AG-690/12243142 [DBID]
BAS 01280846 [DBID]
BIM-0036347.P001 [DBID]
CBMicro_036301 [DBID]
EU-0075362 [DBID]
ZINC04309530 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 574.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.0±3.0 kJ/mol
Flash Point: 301.0±25.9 °C
Index of Refraction: 1.744
Molar Refractivity: 97.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.21
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 367.65
ACD/KOC (pH 5.5): 2211.49
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 479.46
ACD/KOC (pH 7.4): 2884.08
Polar Surface Area: 38 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 65.4±3.0 dyne/cm
Molar Volume: 241.5±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.46E-010  (Modified Grain method)
    Subcooled liquid VP: 4.05E-008 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):  1.276
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  125.11 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.96E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.450E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -10.917  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.177
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6125
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4394  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3927  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1566
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8349
 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):  5.4E-006 Pa (4.05E-008 mm Hg)
  Log Koa (Koawin est  ): 14.177
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.556 
       Octanol/air (Koa) model:  36.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.953 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 274.8190 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.022 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.969E+004
      Log Koc:  4.473 

 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 = 1.809 (BCF = 64.48)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  2.96E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.513E+009  hours   (1.464E+008 days)
    Half-Life from Model Lake : 3.832E+010  hours   (1.597E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               8.62  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  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       1.76e-005       0.934        1000       
   Water     5.53            4.32e+003    1000       
   Soil      94.2            8.64e+003    1000       
   Sediment  0.31            3.89e+004    0          
     Persistence Time: 7.14e+003 hr

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