ChemSpider 2D Image | MFCD00829317 | C23H23N3

MFCD00829317

  • Molecular FormulaC23H23N3
  • Average mass341.449 Da
  • Monoisotopic mass341.189209 Da
  • ChemSpider ID400394

More details:

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

1,2-Ethanediamine, N1,N1-dimethyl-N2-[2-(2-naphthalenyl)-4-quinolinyl]- [ACD/Index Name]
150314-42-4 [RN]
MFCD00829317
N,N-Dimethyl-N'-(2-naphthalen-2-yl-quinolin-4-yl)-ethane-1,2-diamine
N,N-Dimethyl-N'-[2-(2-naphthyl)-4-chinolinyl]-1,2-ethandiamin [German] [ACD/IUPAC Name]
N,N-Dimethyl-N'-[2-(2-naphthyl)-4-quinolinyl]-1,2-ethanediamine [ACD/IUPAC Name]
N,N-Dimethyl-N'-[2-(2-naphthyl)quinolin-4-yl]ethane-1,2-diamine
N,N-Diméthyl-N'-[2-(2-naphtyl)-4-quinoléinyl]-1,2-éthanediamine [French] [ACD/IUPAC Name]
N1,N1-dimethyl-N2-[2-(2-naphthyl)-4-quinolinyl]-1,2-ethanediamine
N1,N1-Dimethyl-N2-(2-(naphthalen-2-yl)quinolin-4-yl)ethane-1,2-diamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS005044 [DBID]
AIDS-005044 [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: 543.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.2±3.0 kJ/mol
Flash Point: 282.7±30.1 °C
Index of Refraction: 1.691
Molar Refractivity: 111.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.34
ACD/LogD (pH 5.5): 1.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.80
ACD/LogD (pH 7.4): 2.93
ACD/BCF (pH 7.4): 34.45
ACD/KOC (pH 7.4): 124.75
Polar Surface Area: 28 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 52.3±3.0 dyne/cm
Molar Volume: 292.4±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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-010  (Modified Grain method)
    Subcooled liquid VP: 1.42E-008 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):  0.9447
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.344 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.64E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.897E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -12.967  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.377
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1460
   Biowin2 (Non-Linear Model)     :   0.0025
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0548  (months      )
   Biowin4 (Primary Survey Model) :   2.9587  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3480
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7689
 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):  1.89E-006 Pa (1.42E-008 mm Hg)
  Log Koa (Koawin est  ): 17.377
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.58 
       Octanol/air (Koa) model:  5.85E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.7895 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.627 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.608E+006
      Log Koc:  6.881 

 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 = 2.696 (BCF = 496.3)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  2.64E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.098E+011  hours   (1.708E+010 days)
    Half-Life from Model Lake : 4.471E+012  hours   (1.863E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  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       1.07e-006       1.25         1000       
   Water     7.86            1.44e+003    1000       
   Soil      85.8            2.88e+003    1000       
   Sediment  6.29            1.3e+004     0          
     Persistence Time: 3.05e+003 hr

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