ChemSpider 2D Image | 1-[(4-Methoxy-1-naphthyl)sulfonyl]-4-phenylpiperazine | C21H22N2O3S

1-[(4-Methoxy-1-naphthyl)sulfonyl]-4-phenylpiperazine

  • Molecular FormulaC21H22N2O3S
  • Average mass382.476 Da
  • Monoisotopic mass382.135101 Da
  • ChemSpider ID1551401

More details:

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

1-[(4-Methoxy-1-naphthyl)sulfonyl]-4-phenylpiperazin [German] [ACD/IUPAC Name]
1-[(4-Methoxy-1-naphthyl)sulfonyl]-4-phenylpiperazine [ACD/IUPAC Name]
1-[(4-Méthoxy-1-naphtyl)sulfonyl]-4-phénylpipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-[(4-methoxy-1-naphthalenyl)sulfonyl]-4-phenyl- [ACD/Index Name]
1-(4-METHOXYNAPHTHALEN-1-YL)SULFONYL-4-PHENYLPIPERAZINE
1-[(4-methoxynaphthyl)sulfonyl]-4-phenylpiperazine
4200-62-8 [RN]
PENTANOICACID, 4,4-BIS(PHENYLTHIO)-
ST50171586

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

ZINC02494908 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 582.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.0±3.0 kJ/mol
Flash Point: 305.8±32.9 °C
Index of Refraction: 1.648
Molar Refractivity: 108.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.47
ACD/LogD (pH 5.5): 4.06
ACD/BCF (pH 5.5): 682.26
ACD/KOC (pH 5.5): 3521.71
ACD/LogD (pH 7.4): 4.14
ACD/BCF (pH 7.4): 822.46
ACD/KOC (pH 7.4): 4245.38
Polar Surface Area: 58 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 52.9±3.0 dyne/cm
Molar Volume: 298.1±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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.39E-011  (Modified Grain method)
    Subcooled liquid VP: 4.89E-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):  1.446
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.071 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.00E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.180E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -9.485  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.505
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6202
   Biowin2 (Non-Linear Model)     :   0.3548
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0630  (months      )
   Biowin4 (Primary Survey Model) :   3.0899  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1456
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4519
 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):  6.52E-007 Pa (4.89E-009 mm Hg)
  Log Koa (Koawin est  ): 13.505
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.6 
       Octanol/air (Koa) model:  7.85 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.3839 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.628 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.977E+004
      Log Koc:  4.776 

 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 = 2.396 (BCF = 249)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  8E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.431E+008  hours   (5.964E+006 days)
    Half-Life from Model Lake : 1.561E+009  hours   (6.506E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              30.99  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  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       0.00772         1.26         1000       
   Water     9.54            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  3.01            1.3e+004     0          
     Persistence Time: 2.52e+003 hr

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