ChemSpider 2D Image | N-9-Acridinyl-N'-(3-(9-acridinylamino)propyl)-1,3-propanediamine | C32H31N5

N-9-Acridinyl-N'-(3-(9-acridinylamino)propyl)-1,3-propanediamine

  • Molecular FormulaC32H31N5
  • Average mass485.622 Da
  • Monoisotopic mass485.257935 Da
  • ChemSpider ID135401

More details:

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

1,3-Propanediamine, N1-9-acridinyl-N3-[3-(9-acridinylamino)propyl]- [ACD/Index Name]
91790-15-7 [RN]
N-(9-Acridinyl)-N'-[3-(9-acridinylamino)propyl]-1,3-propandiamin [German] [ACD/IUPAC Name]
N-(9-Acridinyl)-N'-[3-(9-acridinylamino)propyl]-1,3-propanediamine [ACD/IUPAC Name]
N-(9-Acridinyl)-N'-[3-(9-acridinylamino)propyl]-1,3-propanediamine [French] [ACD/IUPAC Name]
N-9-Acridinyl-N'-(3-(9-acridinylamino)propyl)-1,3-propanediamine
1,3-Propanediamine, N-9-acridinyl-N'-(3-(9-acridinylamino)propyl)-
75340-74-8 [RN]
Bis-9AA
Bis-9-aminoacridine
More...

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

W027CC4K2J [DBID]
NSC289907 [DBID]
UNII:W027CC4K2J [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: 760.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 110.7±3.0 kJ/mol
Flash Point: 413.5±32.9 °C
Index of Refraction: 1.761
Molar Refractivity: 159.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.88
ACD/LogD (pH 5.5): 0.78
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 62 Å2
Polarizability: 63.2±0.5 10-24cm3
Surface Tension: 63.1±3.0 dyne/cm
Molar Volume: 387.0±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) =  6.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  699.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  305.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-016  (Modified Grain method)
    Subcooled liquid VP: 1.69E-013 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):  0.00501
       log Kow used: 6.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0056912 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.59E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.543E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.02  (KowWin est)
  Log Kaw used:  -20.975  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.995
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2027
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8805  (months      )
   Biowin4 (Primary Survey Model) :   2.9736  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5867
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9132
 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):  2.25E-011 Pa (1.69E-013 mm Hg)
  Log Koa (Koawin est  ): 26.995
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.33E+005 
       Octanol/air (Koa) model:  2.43E+014 
   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 = 308.5622 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.958 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    :  7.954E+009
      Log Koc:  9.901 

 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 = 3.939 (BCF = 8688)
       log Kow used: 6.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.59E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.982E+019  hours   (2.076E+018 days)
    Half-Life from Model Lake : 5.435E+020  hours   (2.264E+019 days)

 Removal In Wastewater Treatment:
    Total removal:              92.24  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.47  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       8.32e-010       0.832        1000       
   Water     2.35            1.44e+003    1000       
   Soil      50              2.88e+003    1000       
   Sediment  47.6            1.3e+004     0          
     Persistence Time: 5.26e+003 hr

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