ChemSpider 2D Image | 2-{2-[(4-Chloro-1-naphthyl)oxy]ethoxy}-N,N-diethylethanamine | C18H24ClNO2

2-{2-[(4-Chloro-1-naphthyl)oxy]ethoxy}-N,N-diethylethanamine

  • Molecular FormulaC18H24ClNO2
  • Average mass321.842 Da
  • Monoisotopic mass321.149567 Da
  • ChemSpider ID1681057

More details:

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

2-{2-[(4-Chlor-1-naphthyl)oxy]ethoxy}-N,N-diethylethanamin [German] [ACD/IUPAC Name]
2-{2-[(4-Chloro-1-naphthyl)oxy]ethoxy}-N,N-diethylethanamine [ACD/IUPAC Name]
2-{2-[(4-Chloro-1-naphtyl)oxy]éthoxy}-N,N-diéthyléthanamine [French] [ACD/IUPAC Name]
Ethanamine, 2-[2-[(4-chloro-1-naphthalenyl)oxy]ethoxy]-N,N-diethyl- [ACD/Index Name]
(2-{2-[(4-chloro-1-naphthyl)oxy]ethoxy}ethyl)diethylamine
(2-{2-[(4-CHLORONAPHTHALEN-1-YL)OXY]ETHOXY}ETHYL)DIETHYLAMINE

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

Density: 1.1±0.1 g/cm3
Boiling Point: 442.1±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.0±3.0 kJ/mol
Flash Point: 221.2±24.6 °C
Index of Refraction: 1.562
Molar Refractivity: 93.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.10
ACD/LogD (pH 5.5): 1.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.91
ACD/LogD (pH 7.4): 1.95
ACD/BCF (pH 7.4): 5.19
ACD/KOC (pH 7.4): 26.06
Polar Surface Area: 22 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 40.3±3.0 dyne/cm
Molar Volume: 288.7±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.03E-007  (Modified Grain method)
    Subcooled liquid VP: 6.53E-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):  19.81
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6377 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.16E-010  atm-m3/mole
   Group Method:   3.88E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.615E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -7.769  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.069
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0088
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9597  (months      )
   Biowin4 (Primary Survey Model) :   2.9974  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2193
   Biowin6 (MITI Non-Linear Model):   0.0365
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2961
 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):  0.000871 Pa (6.53E-006 mm Hg)
  Log Koa (Koawin est  ): 12.069
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00345 
       Octanol/air (Koa) model:  0.288 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.111 
       Mackay model           :  0.216 
       Octanol/air (Koa) model:  0.958 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 165.3673 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.776 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.163 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.157E+004
      Log Koc:  4.063 

 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 = 2.611 (BCF = 407.9)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  3.88E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.707E+006  hours   (1.128E+005 days)
    Half-Life from Model Lake : 2.953E+007  hours   (1.231E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       0.00192         1.55         1000       
   Water     8.27            1.44e+003    1000       
   Soil      86.6            2.88e+003    1000       
   Sediment  5.11            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

Click to predict properties on the Chemicalize site


Advertisement