ChemSpider 2D Image | 4-[(3,6-Diamino-9-acridinyl)amino]phenol | C19H16N4O

4-[(3,6-Diamino-9-acridinyl)amino]phenol

  • Molecular FormulaC19H16N4O
  • Average mass316.357 Da
  • Monoisotopic mass316.132416 Da
  • ChemSpider ID135447

More details:

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

4-[(3,6-Diamino-9-acridinyl)amino]phenol [ACD/IUPAC Name]
4-[(3,6-Diamino-9-acridinyl)amino]phenol [German] [ACD/IUPAC Name]
4-[(3,6-Diamino-9-acridinyl)amino]phénol [French] [ACD/IUPAC Name]
4-[(3,6-diaminoacridin-9-yl)amino]phenol
Phenol, 4-[(3,6-diamino-9-acridinyl)amino]- [ACD/Index Name]
4-((3,6-Diamino-9-acridinyl)amino)phenol
4-(3,6-Diamino-acridin-9-ylamino)-phenol
76015-32-2 [RN]
Phenol, 4-((3,6-diamino-9-acridinyl)amino)-

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

Density: 1.4±0.1 g/cm3
Boiling Point: 592.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.6±3.0 kJ/mol
Flash Point: 312.1±28.7 °C
Index of Refraction: 1.868
Molar Refractivity: 99.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 6
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 1.47
ACD/LogD (pH 5.5): -0.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.21
ACD/LogD (pH 7.4): -0.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.32
Polar Surface Area: 97 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 85.7±3.0 dyne/cm
Molar Volume: 219.9±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) =  1.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.73E-013  (Modified Grain method)
    Subcooled liquid VP: 7.97E-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):  16.46
       log Kow used: 1.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.72698 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.433E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.95  (KowWin est)
  Log Kaw used:  -20.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.108
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0115
   Biowin2 (Non-Linear Model)     :   0.0018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1516  (months      )
   Biowin4 (Primary Survey Model) :   3.1058  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5557
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8709
 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):  1.06E-008 Pa (7.97E-011 mm Hg)
  Log Koa (Koawin est  ): 22.108
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  282 
       Octanol/air (Koa) model:  3.15E+009 
   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 = 301.0327 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.582 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.03E+006
      Log Koc:  6.013 

 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 = 0.803 (BCF = 6.351)
       log Kow used: 1.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.126E+018  hours   (2.552E+017 days)
    Half-Life from Model Lake : 6.683E+019  hours   (2.784E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  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       2.24e-011       0.853        1000       
   Water     24.2            1.44e+003    1000       
   Soil      75.7            2.88e+003    1000       
   Sediment  0.0904          1.3e+004     0          
     Persistence Time: 1.85e+003 hr

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