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Search term: MF = 'C_{27}H_{32}N_{2}O_{4}S'
ChemSpider 2D Image | 1-(4-Biphenylyloxy)-3-{4-[(3,4-dimethylphenyl)sulfonyl]-1-piperazinyl}-2-propanol | C27H32N2O4S

1-(4-Biphenylyloxy)-3-{4-[(3,4-dimethylphenyl)sulfonyl]-1-piperazinyl}-2-propanol

  • Molecular FormulaC27H32N2O4S
  • Average mass480.619 Da
  • Monoisotopic mass480.208282 Da
  • ChemSpider ID12256079

More details:

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

1-(4-Biphenylyloxy)-3-{4-[(3,4-dimethylphenyl)sulfonyl]-1-piperazinyl}-2-propanol [ACD/IUPAC Name]
1-(4-Biphenylyloxy)-3-{4-[(3,4-dimethylphenyl)sulfonyl]-1-piperazinyl}-2-propanol [German] [ACD/IUPAC Name]
1-(4-Biphénylyloxy)-3-{4-[(3,4-diméthylphényl)sulfonyl]-1-pipérazinyl}-2-propanol [French] [ACD/IUPAC Name]
1-(Biphenyl-4-yloxy)-3-{4-[(3,4-dimethylphenyl)sulfonyl]piperazin-1-yl}propan-2-ol
1-Piperazineethanol, α-[([1,1'-biphenyl]-4-yloxy)methyl]-4-[(3,4-dimethylphenyl)sulfonyl]- [ACD/Index Name]
1-([1,1'-biphenyl]-4-yloxy)-3-{4-[(3,4-dimethylphenyl)sulfonyl]-1-piperazinyl}-2-propanol
1-[(3,4-dimethylphenyl)sulfonyl]-4-[2-hydroxy-3-(4-phenylphenoxy)propyl]pipera zine
1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(4-phenylphenoxy)propan-2-ol
890593-61-0 [RN]
AGN-PC-00Q6UK
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 681.8±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 105.1±3.0 kJ/mol
    Flash Point: 366.2±34.3 °C
    Index of Refraction: 1.605
    Molar Refractivity: 135.6±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.84
    ACD/LogD (pH 5.5): 4.28
    ACD/BCF (pH 5.5): 650.55
    ACD/KOC (pH 5.5): 2041.50
    ACD/LogD (pH 7.4): 5.11
    ACD/BCF (pH 7.4): 4399.49
    ACD/KOC (pH 7.4): 13806.14
    Polar Surface Area: 78 Å2
    Polarizability: 53.8±0.5 10-24cm3
    Surface Tension: 49.4±3.0 dyne/cm
    Molar Volume: 394.0±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) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  635.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-017  (Modified Grain method)
    Subcooled liquid VP: 1.07E-014 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):  2.633
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0031 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.371E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -15.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.381
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8415
   Biowin2 (Non-Linear Model)     :   0.5696
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8564  (months      )
   Biowin4 (Primary Survey Model) :   2.9407  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1376
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1924
 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):  1.43E-012 Pa (1.07E-014 mm Hg)
  Log Koa (Koawin est  ): 19.381
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1E+006 
       Octanol/air (Koa) model:  5.9E+006 
   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 = 157.1964 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.817 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    :  4.168E+005
      Log Koc:  5.620 

 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 = 1.866 (BCF = 73.38)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.335E+013  hours   (3.473E+012 days)
    Half-Life from Model Lake : 9.093E+014  hours   (3.789E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              38.89  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    38.50  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       0.00894         1.63         1000       
   Water     9.19            1.44e+003    1000       
   Soil      86.5            2.88e+003    1000       
   Sediment  4.26            1.3e+004     0          
     Persistence Time: 2.59e+003 hr

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