ChemSpider 2D Image | 2-Chloro-N-{4-[2-hydroxy-3-(isopropylamino)propoxy]phenyl}acetamide | C14H21ClN2O3

2-Chloro-N-{4-[2-hydroxy-3-(isopropylamino)propoxy]phenyl}acetamide

  • Molecular FormulaC14H21ClN2O3
  • Average mass300.781 Da
  • Monoisotopic mass300.124084 Da
  • ChemSpider ID2339690

More details:

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

2-Chlor-N-{4-[2-hydroxy-3-(isopropylamino)propoxy]phenyl}acetamid [German] [ACD/IUPAC Name]
2-Chloro-N-{4-[2-hydroxy-3-(isopropylamino)propoxy]phenyl}acetamide [ACD/IUPAC Name]
2-Chloro-N-{4-[2-hydroxy-3-(isopropylamino)propoxy]phényl}acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-chloro-N-[4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]phenyl]- [ACD/Index Name]
24789-03-5 [RN]
Acetamide, 2-chloro-N-(4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)phenyl)-
Chloropractolol

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

Density: 1.2±0.1 g/cm3
Boiling Point: 539.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.9±3.0 kJ/mol
Flash Point: 279.9±30.1 °C
Index of Refraction: 1.562
Molar Refractivity: 80.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.15
ACD/LogD (pH 5.5): -2.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 71 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 46.0±3.0 dyne/cm
Molar Volume: 247.5±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) =  1.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.11E-011  (Modified Grain method)
    Subcooled liquid VP: 2E-009 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):  1374
       log Kow used: 1.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36300 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.30E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.958E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.11  (KowWin est)
  Log Kaw used:  -15.870  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.980
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1476
   Biowin2 (Non-Linear Model)     :   0.9829
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4334  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7684  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4153
   Biowin6 (MITI Non-Linear Model):   0.0945
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0530
 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):  2.67E-007 Pa (2E-009 mm Hg)
  Log Koa (Koawin est  ): 16.980
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.3 
       Octanol/air (Koa) model:  2.34E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.9963 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.061 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  47.82
      Log Koc:  1.680 

 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 = -0.497 (BCF = 0.3188)
       log Kow used: 1.11 (estimated)

 Volatilization from Water:
    Henry LC:  3.3E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.077E+014  hours   (1.282E+013 days)
    Half-Life from Model Lake : 3.357E+015  hours   (1.399E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       2.43e-008       2.12         1000       
   Water     39.3            900          1000       
   Soil      60.6            1.8e+003     1000       
   Sediment  0.0851          8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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