ChemSpider 2D Image | n,n-diethyl-2-(2,4-dichloro-6-phenylphenoxy)ethylamine | C18H21Cl2NO

n,n-diethyl-2-(2,4-dichloro-6-phenylphenoxy)ethylamine

  • Molecular FormulaC18H21Cl2NO
  • Average mass338.271 Da
  • Monoisotopic mass337.100006 Da
  • ChemSpider ID144655

More details:

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

2-[(3,5-Dichlor-2-biphenylyl)oxy]-N,N-diethylethanamin [German] [ACD/IUPAC Name]
2-[(3,5-Dichloro-2-biphenylyl)oxy]-N,N-diethylethanamine [ACD/IUPAC Name]
2-[(3,5-Dichloro-2-biphénylyl)oxy]-N,N-diéthyléthanamine [French] [ACD/IUPAC Name]
Ethanamine, 2-((3,5-dichloro(1,1'-biphenyl)-2-yl)oxy)-N,N-diethyl-
Ethanamine, 2-[(3,5-dichloro[1,1'-biphenyl]-2-yl)oxy]-N,N-diethyl- [ACD/Index Name]
n,n-diethyl-2-(2,4-dichloro-6-phenylphenoxy)ethylamine
2-(2,4-dichloro-6-phenylphenoxy)-N,N-diethylethanamine
2,4-Dichloro-6-phenylphenoxyethyldiethylamine
2600-77-3 [RN]
5957-22-2 [RN]
More...

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

Lilly 18947 [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: 416.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.0±3.0 kJ/mol
Flash Point: 205.9±28.7 °C
Index of Refraction: 1.557
Molar Refractivity: 94.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.75
ACD/LogD (pH 5.5): 2.65
ACD/BCF (pH 5.5): 11.44
ACD/KOC (pH 5.5): 27.21
ACD/LogD (pH 7.4): 3.69
ACD/BCF (pH 7.4): 124.11
ACD/KOC (pH 7.4): 295.36
Polar Surface Area: 12 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 39.6±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) =  5.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-007  (Modified Grain method)
    Subcooled liquid VP: 3.57E-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):  0.8166
       log Kow used: 5.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13297 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-008  atm-m3/mole
   Group Method:   1.77E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.702E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.81  (KowWin est)
  Log Kaw used:  -6.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.005
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2764
   Biowin2 (Non-Linear Model)     :   0.0180
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7475  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8230  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0845
   Biowin6 (MITI Non-Linear Model):   0.0100
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3703
 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):  0.000476 Pa (3.57E-006 mm Hg)
  Log Koa (Koawin est  ): 12.005
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0063 
       Octanol/air (Koa) model:  0.248 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.185 
       Mackay model           :  0.335 
       Octanol/air (Koa) model:  0.952 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.3439 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.032 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.26 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.867E+005
      Log Koc:  5.271 

 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 = 3.771 (BCF = 5900)
       log Kow used: 5.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       6086  hours   (253.6 days)
    Half-Life from Model Lake : 6.654E+004  hours   (2773 days)

 Removal In Wastewater Treatment:
    Total removal:              91.15  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.38  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       0.0109          2.06         1000       
   Water     1.94            4.32e+003    1000       
   Soil      51.7            8.64e+003    1000       
   Sediment  46.4            3.89e+004    0          
     Persistence Time: 8.39e+003 hr

Click to predict properties on the Chemicalize site


Advertisement