ChemSpider 2D Image | 3-(9-acridinylamino)-5-hydroxymethylaniline | C20H17N3O

3-(9-acridinylamino)-5-hydroxymethylaniline

  • Molecular FormulaC20H17N3O
  • Average mass315.368 Da
  • Monoisotopic mass315.137177 Da
  • ChemSpider ID337176

More details:

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

[3-(9-Acridinylamino)-5-aminophenyl]methanol [German] [ACD/IUPAC Name]
[3-(9-Acridinylamino)-5-aminophenyl]methanol [ACD/IUPAC Name]
[3-(9-Acridinylamino)-5-aminophényl]méthanol [French] [ACD/IUPAC Name]
[3-(acridin-9-ylamino)-5-aminophenyl]methanol
3-(9-acridinylamino)-5-hydroxymethylaniline
Benzenemethanol, 3-(9-acridinylamino)-5-amino- [ACD/Index Name]
(3-(acridin-9-ylamino)-5-aminophenyl)methanol
[3-(Acridin-9-ylamino)-5-amino-phenyl]-methanol
{3-[(ACRIDIN-9-YL)AMINO]-5-AMINOPHENYL}METHANOL
154310-42-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS158335 [DBID]
AIDS-158335 [DBID]
NCI60_022917 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 553.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.7±3.0 kJ/mol
Flash Point: 288.3±30.1 °C
Index of Refraction: 1.805
Molar Refractivity: 100.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.59
ACD/LogD (pH 5.5): 1.20
ACD/BCF (pH 5.5): 2.36
ACD/KOC (pH 5.5): 27.84
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 37.01
ACD/KOC (pH 7.4): 437.44
Polar Surface Area: 71 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 73.3±3.0 dyne/cm
Molar Volume: 233.0±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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.41E-014  (Modified Grain method)
    Subcooled liquid VP: 1.34E-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):  9.603
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1198.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.634E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -17.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.347
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2886
   Biowin2 (Non-Linear Model)     :   0.0153
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3923  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3054  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3456
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6439
 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):  1.79E-009 Pa (1.34E-011 mm Hg)
  Log Koa (Koawin est  ): 19.347
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.68E+003 
       Octanol/air (Koa) model:  5.46E+006 
   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 = 403.4090 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.090 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    :  3.718E+004
      Log Koc:  4.570 

 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 = 0.369 (BCF = 2.339)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.56E+015  hours   (2.317E+014 days)
    Half-Life from Model Lake : 6.066E+016  hours   (2.527E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  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       1.67e-007       0.636        1000       
   Water     19.3            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 1.53e+003 hr

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