ChemSpider 2D Image | 3-[(E)-(9-Amino-7-ethoxy-3-acridinyl)diazenyl]-2,6-pyridinediamine | C20H19N7O

3-[(E)-(9-Amino-7-ethoxy-3-acridinyl)diazenyl]-2,6-pyridinediamine

  • Molecular FormulaC20H19N7O
  • Average mass373.411 Da
  • Monoisotopic mass373.165100 Da
  • ChemSpider ID384443

  • Double-bond stereo - Double-bond stereo

More details:

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

2,6-Pyridinediamine, 3-[(E)-2-(9-amino-7-ethoxy-3-acridinyl)diazenyl]- [ACD/Index Name]
3-[(E)-(9-Amino-7-ethoxy-3-acridinyl)diazenyl]-2,6-pyridindiamin [German] [ACD/IUPAC Name]
3-[(E)-(9-Amino-7-ethoxy-3-acridinyl)diazenyl]-2,6-pyridinediamine [ACD/IUPAC Name]
3-[(E)-(9-Amino-7-éthoxy-3-acridinyl)diazényl]-2,6-pyridinediamine [French] [ACD/IUPAC Name]
[6-amino-3-(9-amino-7-ethoxy-acridin-3-yl)azo-2-pyridyl]amine
3-((9-amino-7-ethoxy-3-acridinyl)diazenyl)-2,6-pyridinediamine
3-((9-Amino-7-ethoxyacridin-3-yl)diazenyl)pyridine-2,6-diamine
3-[(9-Amino-7-ethoxyacridin-3-yl)diazenyl]pyridine-2,6-diamine
681282-09-7 [RN]
681282-09-7 (free base)
More...

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

NCGC00014809 [DBID]
NCI60_003195 [DBID]
NCIStruc1_001839 [DBID]
NCIStruc2_001878 [DBID]
NSC354961 [DBID]
NSC-354961 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 699.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.4±3.0 kJ/mol
Flash Point: 376.9±31.5 °C
Index of Refraction: 1.747
Molar Refractivity: 103.7±0.5 cm3
#H bond acceptors: 8
#H bond donors: 6
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 4.35
ACD/LogD (pH 5.5): 1.50
ACD/BCF (pH 5.5): 2.77
ACD/KOC (pH 5.5): 20.30
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 97.35
ACD/KOC (pH 7.4): 712.67
Polar Surface Area: 138 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 63.3±7.0 dyne/cm
Molar Volume: 255.2±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  616.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.11E-014  (Modified Grain method)
    Subcooled liquid VP: 2.76E-011 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):  0.07985
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.083 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Anilines (amino-meta)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.32E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.760E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -22.468  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.218
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3960
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3965  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9894  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6404
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0047
 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):  3.68E-009 Pa (2.76E-011 mm Hg)
  Log Koa (Koawin est  ): 26.218
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  815 
       Octanol/air (Koa) model:  4.06E+013 
   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 = 395.6257 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.466 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.389E+005
      Log Koc:  5.378 

 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 = 1.000 (BCF = 10)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  8.32E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.36E+021  hours   (5.666E+019 days)
    Half-Life from Model Lake : 1.483E+022  hours   (6.181E+020 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       8.58e-014       0.649        1000       
   Water     4.35            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.949           3.89e+004    0          
     Persistence Time: 7.89e+003 hr

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