ChemSpider 2D Image | N,N'-Di-1,2,3,4-Tetrahydroacridin-9-Ylpentane-1,5-Diamine | C31H36N4

N,N'-Di-1,2,3,4-Tetrahydroacridin-9-Ylpentane-1,5-Diamine

  • Molecular FormulaC31H36N4
  • Average mass464.644 Da
  • Monoisotopic mass464.294006 Da
  • ChemSpider ID7828119

More details:

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

1,5-Pentanediamine, N1,N5-bis(1,2,3,4-tetrahydro-9-acridinyl)- [ACD/Index Name]
N,N'-Di(1,2,3,4-tetrahydro-9-acridinyl)-1,5-pentandiamin [German] [ACD/IUPAC Name]
N,N'-Di(1,2,3,4-tetrahydro-9-acridinyl)-1,5-pentanediamine [ACD/IUPAC Name]
N,N'-Di(1,2,3,4-tétrahydro-9-acridinyl)-1,5-pentanediamine [French] [ACD/IUPAC Name]
N,N'-Di-1,2,3,4-Tetrahydroacridin-9-Ylpentane-1,5-Diamine
1,5-PENTANEDIAMINE, N,N'-BIS(1,2,3,4-TETRAHYDRO-9-ACRIDINYL)-
257933-41-8 [RN]
F11
N,N'-di(1,2,3,4-tetrahydroacridin-9-yl)pentane-1,5-diamine
N1,N5-BIS(1,2,3,4-TETRAHYDROACRIDIN-9-YL)PENTANE-1,5-DIAMINE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 724.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.7±3.0 kJ/mol
Flash Point: 391.6±32.9 °C
Index of Refraction: 1.696
Molar Refractivity: 149.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 9.09
ACD/LogD (pH 5.5): 4.71
ACD/BCF (pH 5.5): 323.33
ACD/KOC (pH 5.5): 221.24
ACD/LogD (pH 7.4): 5.68
ACD/BCF (pH 7.4): 3027.86
ACD/KOC (pH 7.4): 2071.89
Polar Surface Area: 50 Å2
Polarizability: 59.1±0.5 10-24cm3
Surface Tension: 57.9±3.0 dyne/cm
Molar Volume: 387.1±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) =  8.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  630.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-014  (Modified Grain method)
    Subcooled liquid VP: 1.18E-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):  4.173e-006
       log Kow used: 8.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00015051 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.179E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.61  (KowWin est)
  Log Kaw used:  -15.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.965
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2775
   Biowin2 (Non-Linear Model)     :   0.0061
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6030  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6865  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8167
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3202
 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):  1.57E-009 Pa (1.18E-011 mm Hg)
  Log Koa (Koawin est  ): 23.965
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.91E+003 
       Octanol/air (Koa) model:  2.26E+011 
   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 = 235.8547 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.544 Hrs
   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    :  4.143E+009
      Log Koc:  9.617 

 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 = 2.609 (BCF = 406.5)
       log Kow used: 8.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.169E+014  hours   (4.869E+012 days)
    Half-Life from Model Lake : 1.275E+015  hours   (5.312E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       1.42e-006       1.09         1000       
   Water     0.587           4.32e+003    1000       
   Soil      52.6            8.64e+003    1000       
   Sediment  46.8            3.89e+004    0          
     Persistence Time: 1.5e+004 hr

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