ChemSpider 2D Image | TCMDC-124266 | C18H21N3

TCMDC-124266

  • Molecular FormulaC18H21N3
  • Average mass279.379 Da
  • Monoisotopic mass279.173553 Da
  • ChemSpider ID13542

More details:






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

1,3-Propanediamine, N3-9-acridinyl-N1,N1-dimethyl- [ACD/Index Name]
N'-(9-Acridinyl)-N,N-dimethyl-1,3-propandiamin [German] [ACD/IUPAC Name]
N'-(9-Acridinyl)-N,N-dimethyl-1,3-propanediamine [ACD/IUPAC Name]
N'-(9-Acridinyl)-N,N-diméthyl-1,3-propanediamine [French] [ACD/IUPAC Name]
N'-(acridin-9-yl)-N,N-dimethylpropane-1,3-diamine
TCMDC-124266
1,3-Propanediamine, N'-9-acridinyl-N,N-dimethyl- (9CI)
1092-03-1 [RN]
13365-37-2 [RN]
3-(acridin-9-ylamino)propyl-dimethyl-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0485893 [DBID]
C 137 [DBID]
CCRIS 1974 [DBID]
NSC109329 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      XC50_3D7 (uM) (Plasmodium Falciparum, Malaria): 1.044834235 GlaxoSmithKline Malaria Set

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 462.3±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.3±3.0 kJ/mol
Flash Point: 233.4±24.6 °C
Index of Refraction: 1.678
Molar Refractivity: 91.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.72
ACD/LogD (pH 5.5): -0.85
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 28 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 51.6±3.0 dyne/cm
Molar Volume: 243.6±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) =  3.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.29E-008  (Modified Grain method)
    Subcooled liquid VP: 2.07E-006 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):  26.74
       log Kow used: 3.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1659.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.56E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.002E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.14  (KowWin est)
  Log Kaw used:  -11.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.869
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1755
   Biowin2 (Non-Linear Model)     :   0.0061
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1920  (months      )
   Biowin4 (Primary Survey Model) :   3.0483  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1467
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3612
 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):  0.000276 Pa (2.07E-006 mm Hg)
  Log Koa (Koawin est  ): 14.869
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0109 
       Octanol/air (Koa) model:  182 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.282 
       Mackay model           :  0.465 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 291.3107 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.436 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.374 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.792E+005
      Log Koc:  5.579 

 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 = 1.716 (BCF = 51.96)
       log Kow used: 3.14 (estimated)

 Volatilization from Water:
    Henry LC:  4.56E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.146E+010  hours   (8.942E+008 days)
    Half-Life from Model Lake : 2.341E+011  hours   (9.755E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               7.07  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.94  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       3.41e-007       0.881        1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.355           1.3e+004     0          
     Persistence Time: 2.73e+003 hr




                    

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