ChemSpider 2D Image | 9-Bromo-N-[2-(dimethylamino)ethyl]-1-phenazinecarboxamide | C17H17BrN4O

9-Bromo-N-[2-(dimethylamino)ethyl]-1-phenazinecarboxamide

  • Molecular FormulaC17H17BrN4O
  • Average mass373.247 Da
  • Monoisotopic mass372.058563 Da
  • ChemSpider ID1861

More details:

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

1-Phenazinecarboxamide, 9-bromo-N-[2-(dimethylamino)ethyl]- [ACD/Index Name]
9-Brom-N-[2-(dimethylamino)ethyl]-1-phenazincarboxamid [German] [ACD/IUPAC Name]
9-Bromo-N-[2-(dimethylamino)ethyl]-1-phenazinecarboxamide [ACD/IUPAC Name]
9-Bromo-N-[2-(diméthylamino)éthyl]-1-phénazinecarboxamide [French] [ACD/IUPAC Name]
9-bromo-phenazine-1-carboxylic acid (2-dimethylamino-ethyl)-amide
BFA

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

Density: 1.5±0.1 g/cm3
Boiling Point: 593.5±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.5±3.0 kJ/mol
Flash Point: 312.7±24.6 °C
Index of Refraction: 1.678
Molar Refractivity: 97.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.41
ACD/LogD (pH 5.5): 0.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.78
ACD/LogD (pH 7.4): 1.91
ACD/BCF (pH 7.4): 11.80
ACD/KOC (pH 7.4): 135.39
Polar Surface Area: 58 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 58.5±3.0 dyne/cm
Molar Volume: 257.4±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.21E-011  (Modified Grain method)
    Subcooled liquid VP: 3.45E-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):  5.695
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3269.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.58E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.906E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -15.570  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.660
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4644
   Biowin2 (Non-Linear Model)     :   0.0293
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9293  (months      )
   Biowin4 (Primary Survey Model) :   3.0731  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0408
   Biowin6 (MITI Non-Linear Model):   0.0062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4864
 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):  4.6E-007 Pa (3.45E-009 mm Hg)
  Log Koa (Koawin est  ): 17.660
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.52 
       Octanol/air (Koa) model:  1.12E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.3985 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.404 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6944
      Log Koc:  3.842 

 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 = 0.910 (BCF = 8.121)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  6.58E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.719E+014  hours   (7.163E+012 days)
    Half-Life from Model Lake : 1.875E+015  hours   (7.814E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  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       1.77e-008       2.81         1000       
   Water     21.3            1.44e+003    1000       
   Soil      78.6            2.88e+003    1000       
   Sediment  0.0941          1.3e+004     0          
     Persistence Time: 1.98e+003 hr

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