ChemSpider 2D Image | 3,3'-{[(9,10-Dioxo-9,10-dihydro-2-anthracenyl)sulfonyl]imino}di(1-propanaminium) | C20H25N3O4S

3,3'-{[(9,10-Dioxo-9,10-dihydro-2-anthracenyl)sulfonyl]imino}di(1-propanaminium)

  • Molecular FormulaC20H25N3O4S
  • Average mass403.494 Da
  • Monoisotopic mass403.155487 Da
  • ChemSpider ID3671077

  • Charge - Charge

More details:

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

1-Propanaminium, 3,3'-[[(9,10-dihydro-9,10-dioxo-2-anthracenyl)sulfonyl]imino]bis- [ACD/Index Name]
3,3'-{[(9,10-Dioxo-9,10-dihydro-2-anthracenyl)sulfonyl]imino}di(1-propanaminium) [ACD/IUPAC Name]
3,3'-{[(9,10-Dioxo-9,10-dihydro-2-anthracenyl)sulfonyl]imino}di(1-propanaminium) [German] [ACD/IUPAC Name]
3,3'-{[(9,10-Dioxo-9,10-dihydro-2-anthracényl)sulfonyl]imino}di(1-propanaminium) [French] [ACD/IUPAC Name]
AQS
N,N-BIS(3-AMINOPROPYL)-2-ANTHRAQUINONESULFONAMIDE

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

Density:
Boiling Point: 633.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.6±3.0 kJ/mol
Flash Point: 336.9±34.3 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.09
ACD/LogD (pH 5.5): -2.75
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 135 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  588.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.8E-013  (Modified Grain method)
    Subcooled liquid VP: 1.5E-010 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):  10.59
       log Kow used: 1.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48.358 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.95E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.394E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.52  (KowWin est)
  Log Kaw used:  -17.792  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.312
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8777
   Biowin2 (Non-Linear Model)     :   0.2012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3159  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3106  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1738
   Biowin6 (MITI Non-Linear Model):   0.0105
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1052
 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):  2E-008 Pa (1.5E-010 mm Hg)
  Log Koa (Koawin est  ): 19.312
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  150 
       Octanol/air (Koa) model:  5.04E+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 =  88.4716 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.451 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    :  7289
      Log Koc:  3.863 

 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 = 0.4279)
       log Kow used: 1.52 (estimated)

 Volatilization from Water:
    Henry LC:  3.95E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.97E+016  hours   (1.237E+015 days)
    Half-Life from Model Lake :  3.24E+017  hours   (1.35E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       4.61e-009       2.9          1000       
   Water     32.5            900          1000       
   Soil      67.4            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.2e+003 hr

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