ChemSpider 2D Image | N-(3-Aminopropyl)-N-ethyl-N'-(9-methoxy-5-methyl-6H-pyrido[4,3-b]carbazol-1-yl)-1,3-propanediamine | C25H33N5O

N-(3-Aminopropyl)-N-ethyl-N'-(9-methoxy-5-methyl-6H-pyrido[4,3-b]carbazol-1-yl)-1,3-propanediamine

  • Molecular FormulaC25H33N5O
  • Average mass419.562 Da
  • Monoisotopic mass419.268524 Da
  • ChemSpider ID119427

More details:

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

1,3-Propanediamine, N1-(3-aminopropyl)-N1-ethyl-N3-(9-methoxy-5-methyl-6H-pyrido[4,3-b]carbazol-1-yl)- [ACD/Index Name]
N-(3-Aminopropyl)-N-ethyl-N'-(9-methoxy-5-methyl-6H-pyrido[4,3-b]carbazol-1-yl)-1,3-propandiamin [German] [ACD/IUPAC Name]
N-(3-Aminopropyl)-N-ethyl-N'-(9-methoxy-5-methyl-6H-pyrido[4,3-b]carbazol-1-yl)-1,3-propanediamine [ACD/IUPAC Name]
N-(3-Aminopropyl)-N-éthyl-N'-(9-méthoxy-5-méthyl-6H-pyrido[4,3-b]carbazol-1-yl)-1,3-propanediamine [French] [ACD/IUPAC Name]
6H-Pyrido(4,3-b)carbazole, 1-((3-(N-aminopropyl)-N-ethylamino)propyl)amino-9-methoxy-5-methyl-
6H-PYRIDO[4,3-B]CARBAZOLE,1-((3-(N-AMINOPROPYL)-N-ETHYLAMINO)PROPYL)AMINO-9-METHOXY-5-METHYL-
74861-80-6 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL277020/
n-(3-aminopropyl)-n-ethyl-n'-(9-methoxy-5-methyl-6h-pyrido[4,3-b]carbazol-1-yl)propane-1,3-diamine
N-(3-Amino-propyl)-N-ethyl-N'-(9-methoxy-5-methyl-6H-pyrido[4,3-b]carbazol-1-yl)-propane-1,3-diamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 5646043 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 669.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.4±3.0 kJ/mol
Flash Point: 358.9±31.5 °C
Index of Refraction: 1.687
Molar Refractivity: 133.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.95
ACD/LogD (pH 5.5): -0.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.87
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.82
Polar Surface Area: 79 Å2
Polarizability: 52.8±0.5 10-24cm3
Surface Tension: 56.6±3.0 dyne/cm
Molar Volume: 349.5±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) =  4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  608.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-013  (Modified Grain method)
    Subcooled liquid VP: 4.47E-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):  0.2777
       log Kow used: 4.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  134.63 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.187E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (KowWin est)
  Log Kaw used:  -20.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.787
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2081
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.9743  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.1956  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1126
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0829
 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):  5.96E-009 Pa (4.47E-011 mm Hg)
  Log Koa (Koawin est  ): 24.787
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  503 
       Octanol/air (Koa) model:  1.5E+012 
   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 = 342.3813 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.493 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    :  2.617E+007
      Log Koc:  7.418 

 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 = 2.743 (BCF = 553.5)
       log Kow used: 4.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.016E+019  hours   (4.235E+017 days)
    Half-Life from Model Lake : 1.109E+020  hours   (4.62E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              54.44  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.93  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       6.79e-012       0.75         1000       
   Water     3.61            4.32e+003    1000       
   Soil      91.3            8.64e+003    1000       
   Sediment  5.1             3.89e+004    0          
     Persistence Time: 8.55e+003 hr

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