ChemSpider 2D Image | 2-(4-Chlorophenoxy)-N-[3-(dimethylamino)propyl]acetamide | C13H19ClN2O2

2-(4-Chlorophenoxy)-N-[3-(dimethylamino)propyl]acetamide

  • Molecular FormulaC13H19ClN2O2
  • Average mass270.755 Da
  • Monoisotopic mass270.113495 Da
  • ChemSpider ID108039

More details:

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

2-(4-Chlorophenoxy)-N-[3-(dimethylamino)propyl]acetamide [ACD/IUPAC Name]
2-(4-Chlorophénoxy)-N-[3-(diméthylamino)propyl]acétamide [French] [ACD/IUPAC Name]
2-(4-Chlorphenoxy)-N-[3-(dimethylamino)propyl]acetamid [German] [ACD/IUPAC Name]
Acetamide, 2-(4-chlorophenoxy)-N-[3-(dimethylamino)propyl]- [ACD/Index Name]
1149-65-1 [RN]
2-(4-Chloro-phenoxy)-N-(3-dimethylamino-propyl)-acetamide
2-(p-Chlorophenoxy)-N-(3-(dimethylamino)propyl)acetamide
2-(p-Chlorophenoxy)-N-[3-(dimethylamino)propyl]acetamide
Acetamide, 2-(p-chlorophenoxy)-N-(3-(dimethylamino)propyl)-
ACETAMIDE,2-(4-CHLOROPHENOXY)-N-[3-(DIMETHYLAMINO)PROPYL]-

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

BIM-0023702.P001 [DBID]
BRN 1981366 [DBID]
CBMicro_023857 [DBID]
CDS1_004273 [DBID]
DivK1c_005313 [DBID]
MixCom6_000881 [DBID]
NP 244 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 443.0±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.1±3.0 kJ/mol
    Flash Point: 221.7±25.9 °C
    Index of Refraction: 1.526
    Molar Refractivity: 73.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.08
    ACD/LogD (pH 5.5): -0.85
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.40
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 6.39
    Polar Surface Area: 42 Å2
    Polarizability: 28.9±0.5 10-24cm3
    Surface Tension: 39.9±3.0 dyne/cm
    Molar Volume: 237.6±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) =  1.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.53E-007  (Modified Grain method)
    Subcooled liquid VP: 5.94E-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):  461.7
       log Kow used: 1.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10849 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.87E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.952E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.87  (KowWin est)
  Log Kaw used:  -10.701  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.571
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5730
   Biowin2 (Non-Linear Model)     :   0.4663
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0271  (months      )
   Biowin4 (Primary Survey Model) :   3.2863  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3812
   Biowin6 (MITI Non-Linear Model):   0.1297
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4678
 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):  0.000792 Pa (5.94E-006 mm Hg)
  Log Koa (Koawin est  ): 12.571
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00379 
       Octanol/air (Koa) model:  0.914 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.12 
       Mackay model           :  0.233 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.3885 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.266 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.176 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1706
      Log Koc:  3.232 

 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 = 0.736 (BCF = 5.45)
       log Kow used: 1.87 (estimated)

 Volatilization from Water:
    Henry LC:  4.87E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.978E+009  hours   (8.243E+007 days)
    Half-Life from Model Lake : 2.158E+010  hours   (8.992E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       4.38e-006       2.53         1000       
   Water     26.1            1.44e+003    1000       
   Soil      73.8            2.88e+003    1000       
   Sediment  0.0892          1.3e+004     0          
     Persistence Time: 1.77e+003 hr

    Click to predict properties on the Chemicalize site


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