ChemSpider 2D Image | 2-Chloro-N-(2-chloroethyl)-N-[(6,7-dimethoxy-9-phenanthryl)methyl]ethanamine | C21H23Cl2NO2

2-Chloro-N-(2-chloroethyl)-N-[(6,7-dimethoxy-9-phenanthryl)methyl]ethanamine

  • Molecular FormulaC21H23Cl2NO2
  • Average mass392.319 Da
  • Monoisotopic mass391.110596 Da
  • ChemSpider ID376090

More details:

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

2-Chlor-N-(2-chlorethyl)-N-[(6,7-dimethoxy-9-phenanthryl)methyl]ethanamin [German] [ACD/IUPAC Name]
2-Chloro-N-(2-chloroethyl)-N-[(6,7-dimethoxy-9-phenanthryl)methyl]ethanamine [ACD/IUPAC Name]
2-Chloro-N-(2-chloroéthyl)-N-[(6,7-diméthoxy-9-phénanthryl)méthyl]éthanamine [French] [ACD/IUPAC Name]
9-Phenanthrenemethanamine, N,N-bis(2-chloroethyl)-6,7-dimethoxy- [ACD/Index Name]
59177-42-3 [RN]

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

NSC170412 [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: 478.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.2±3.0 kJ/mol
Flash Point: 243.0±27.3 °C
Index of Refraction: 1.623
Molar Refractivity: 112.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.11
ACD/LogD (pH 5.5): 4.86
ACD/BCF (pH 5.5): 2717.82
ACD/KOC (pH 5.5): 9138.12
ACD/LogD (pH 7.4): 5.00
ACD/BCF (pH 7.4): 3708.99
ACD/KOC (pH 7.4): 12470.72
Polar Surface Area: 22 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 45.7±3.0 dyne/cm
Molar Volume: 318.0±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) =  5.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-010  (Modified Grain method)
    Subcooled liquid VP: 1.82E-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):  0.09162
       log Kow used: 5.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.014804 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.048E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.23  (KowWin est)
  Log Kaw used:  -9.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.286
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3965
   Biowin2 (Non-Linear Model)     :   0.0181
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6148  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9467  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0531
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6426
 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):  2.43E-006 Pa (1.82E-008 mm Hg)
  Log Koa (Koawin est  ): 14.286
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24 
       Octanol/air (Koa) model:  47.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 217.4726 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.590 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.285E+005
      Log Koc:  5.723 

 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 = 3.330 (BCF = 2137)
       log Kow used: 5.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.394E+007  hours   (2.247E+006 days)
    Half-Life from Model Lake : 5.884E+008  hours   (2.452E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              83.77  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.05  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       0.00161         1.18         1000       
   Water     2.7             4.32e+003    1000       
   Soil      75.7            8.64e+003    1000       
   Sediment  21.6            3.89e+004    0          
     Persistence Time: 9.1e+003 hr

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