ChemSpider 2D Image | 1-(4-methanesulfonamidophenoxy)-3-(N-methyl-3,4-dichlorophenylethylamino)-2-propanol | C19H24Cl2N2O4S

1-(4-methanesulfonamidophenoxy)-3-(N-methyl-3,4-dichlorophenylethylamino)-2-propanol

  • Molecular FormulaC19H24Cl2N2O4S
  • Average mass447.376 Da
  • Monoisotopic mass446.083374 Da
  • ChemSpider ID2044

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

1-(4-methanesulfonamidophenoxy)-3-(N-methyl-3,4-dichlorophenylethylamino)-2-propanol
133229-23-9 [RN]
Methanesulfonamide, N-(4-(3-((2-(3,4-dichlorophenyl)ethyl)methylamino)-2-hydroxypropoxy)phenyl)-
Methanesulfonamide, N-[4-[3-[[2-(3,4-dichlorophenyl)ethyl]methylamino]-2-hydroxypropoxy]phenyl]- [ACD/Index Name]
n-(4-(3-((2-(3,4-dichlorophenyl)ethyl)methylamino)-2-hydroxypropoxy)phenyl)methanesulfonamide
N-[4-(3-{[2-(3,4-Dichlorophenyl)ethyl](methyl)amino}-2-hydroxypropoxy)phenyl]methanesulfonamide [ACD/IUPAC Name]
N-[4-(3-{[2-(3,4-Dichlorophényl)éthyl](méthyl)amino}-2-hydroxypropoxy)phényl]méthanesulfonamide [French] [ACD/IUPAC Name]
N-[4-(3-{[2-(3,4-Dichlorphenyl)ethyl](methyl)amino}-2-hydroxypropoxy)phenyl]methansulfonamid [German] [ACD/IUPAC Name]
178894-81-0 [RN]
AC1L1CZF
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

RV6721I4H5 [DBID]
UNII:RV6721I4H5 [DBID]
AM-92016 [DBID]
Bio1_000024 [DBID]
Bio1_000513 [DBID]
Bio1_001002 [DBID]
Bio2_000288 [DBID]
Bio2_000768 [DBID]
BSPBio_001568 [DBID]
CBiol_001738 [DBID]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 602.9±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 94.3±3.0 kJ/mol
    Flash Point: 318.4±34.3 °C
    Index of Refraction: 1.610
    Molar Refractivity: 113.1±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 3.36
    ACD/LogD (pH 5.5): 1.01
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 7.14
    ACD/LogD (pH 7.4): 2.70
    ACD/BCF (pH 7.4): 46.05
    ACD/KOC (pH 7.4): 349.09
    Polar Surface Area: 87 Å2
    Polarizability: 44.8±0.5 10-24cm3
    Surface Tension: 55.1±3.0 dyne/cm
    Molar Volume: 326.2±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) =  3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.06E-014  (Modified Grain method)
    Subcooled liquid VP: 5.71E-012 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):  30.08
       log Kow used: 3.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  103.08 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.988E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (KowWin est)
  Log Kaw used:  -14.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.455
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3098
   Biowin2 (Non-Linear Model)     :   0.0035
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5695  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7216  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2347
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7694
 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):  7.61E-010 Pa (5.71E-012 mm Hg)
  Log Koa (Koawin est  ): 17.455
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.94E+003 
       Octanol/air (Koa) model:  7E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 146.1575 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.878 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2441
      Log Koc:  3.388 

 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 = 1.102 (BCF = 12.65)
       log Kow used: 3.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.526E+012  hours   (3.969E+011 days)
    Half-Life from Model Lake : 1.039E+014  hours   (4.33E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               7.55  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.41  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       6.17e-005       1.76         1000       
   Water     5.87            4.32e+003    1000       
   Soil      93.9            8.64e+003    1000       
   Sediment  0.265           3.89e+004    0          
     Persistence Time: 6.96e+003 hr

    Click to predict properties on the Chemicalize site


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