ChemSpider 2D Image | 3-(2,4-Dichlorophenoxy)-1-propanamine | C9H11Cl2NO

3-(2,4-Dichlorophenoxy)-1-propanamine

  • Molecular FormulaC9H11Cl2NO
  • Average mass220.096 Da
  • Monoisotopic mass219.021774 Da
  • ChemSpider ID3009358

More details:

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

1-Propanamine, 3-(2,4-dichlorophenoxy)- [ACD/Index Name]
3-(2,4-Dichlorophenoxy)-1-propanamine [ACD/IUPAC Name]
3-(2,4-Dichlorophénoxy)-1-propanamine [French] [ACD/IUPAC Name]
3-(2,4-Dichlorphenoxy)-1-propanamin [German] [ACD/IUPAC Name]
50911-63-2 [RN]
1-(3-aminopropoxy)-2,4-dichlorobenzene
3-(2,4-dichlorophenoxy)propan-1-amine
MFCD09883063 [MDL number]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 321.0±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.3±3.0 kJ/mol
Flash Point: 147.9±25.1 °C
Index of Refraction: 1.551
Molar Refractivity: 55.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.83
ACD/LogD (pH 5.5): -0.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.76
Polar Surface Area: 35 Å2
Polarizability: 22.0±0.5 10-24cm3
Surface Tension: 42.5±3.0 dyne/cm
Molar Volume: 174.0±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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  295.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000687  (Modified Grain method)
    Subcooled liquid VP: 0.00252 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):  1230
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  347.77 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.17E-008  atm-m3/mole
   Group Method:   1.23E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.618E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -5.887  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.757
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5637
   Biowin2 (Non-Linear Model)     :   0.3123
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2659  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3199  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4711
   Biowin6 (MITI Non-Linear Model):   0.1709
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1785
 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):  0.336 Pa (0.00252 mm Hg)
  Log Koa (Koawin est  ): 8.757
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.93E-006 
       Octanol/air (Koa) model:  0.00014 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000322 
       Mackay model           :  0.000714 
       Octanol/air (Koa) model:  0.0111 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.5459 E-12 cm3/molecule-sec
      Half-Life =     0.240 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.881 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000518 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1487
      Log Koc:  3.172 

 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 = 1.513 (BCF = 32.59)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       7063  hours   (294.3 days)
    Half-Life from Model Lake : 7.718E+004  hours   (3216 days)

 Removal In Wastewater Treatment:
    Total removal:               4.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.202           5.76         1000       
   Water     18.8            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  0.323           8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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