ChemSpider 2D Image | 1-[(4-Chloro-2,5-dimethylphenyl)sulfonyl]-4-phenylpiperazine | C18H21ClN2O2S

1-[(4-Chloro-2,5-dimethylphenyl)sulfonyl]-4-phenylpiperazine

  • Molecular FormulaC18H21ClN2O2S
  • Average mass364.889 Da
  • Monoisotopic mass364.101227 Da
  • ChemSpider ID1651902

More details:

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

1-[(4-Chlor-2,5-dimethylphenyl)sulfonyl]-4-phenylpiperazin [German] [ACD/IUPAC Name]
1-[(4-Chloro-2,5-dimethylphenyl)sulfonyl]-4-phenylpiperazine [ACD/IUPAC Name]
1-[(4-Chloro-2,5-diméthylphényl)sulfonyl]-4-phénylpipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-[(4-chloro-2,5-dimethylphenyl)sulfonyl]-4-phenyl- [ACD/Index Name]
1-(4-chloro-2,5-dimethylphenyl)sulfonyl-4-phenylpiperazine
4-chloro-2,5-dimethyl-1-[(4-phenylpiperazinyl)sulfonyl]benzene
708229-89-4 [RN]
ALYIAVCTUJOTJC-UHFFFAOYSA-N

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

ZINC02857610 [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: 525.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.0±3.0 kJ/mol
Flash Point: 271.9±32.9 °C
Index of Refraction: 1.610
Molar Refractivity: 98.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.49
ACD/LogD (pH 5.5): 4.37
ACD/BCF (pH 5.5): 1176.51
ACD/KOC (pH 5.5): 5199.99
ACD/LogD (pH 7.4): 4.45
ACD/BCF (pH 7.4): 1419.82
ACD/KOC (pH 7.4): 6275.40
Polar Surface Area: 49 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 49.4±3.0 dyne/cm
Molar Volume: 284.5±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) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-009  (Modified Grain method)
    Subcooled liquid VP: 1.05E-007 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):  0.7177
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2169 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.566E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  -7.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.792
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4236
   Biowin2 (Non-Linear Model)     :   0.0305
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8037  (months      )
   Biowin4 (Primary Survey Model) :   2.7358  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2327
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3145
 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):  1.4E-005 Pa (1.05E-007 mm Hg)
  Log Koa (Koawin est  ): 11.792
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.214 
       Octanol/air (Koa) model:  0.152 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.886 
       Mackay model           :  0.945 
       Octanol/air (Koa) model:  0.924 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 190.5014 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.674 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.915 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.213E+004
      Log Koc:  4.507 

 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 = 2.768 (BCF = 585.5)
       log Kow used: 4.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.947E+005  hours   (3.728E+004 days)
    Half-Life from Model Lake : 9.761E+006  hours   (4.067E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              56.03  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    55.51  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       0.0218          1.35         1000       
   Water     10.3            1.44e+003    1000       
   Soil      79.5            2.88e+003    1000       
   Sediment  10.2            1.3e+004     0          
     Persistence Time: 2.15e+003 hr

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