ChemSpider 2D Image | 1-[(2,5-Dibromophenyl)sulfonyl]-4-(3,4-dimethylphenyl)piperazine | C18H20Br2N2O2S

1-[(2,5-Dibromophenyl)sulfonyl]-4-(3,4-dimethylphenyl)piperazine

  • Molecular FormulaC18H20Br2N2O2S
  • Average mass488.237 Da
  • Monoisotopic mass485.961212 Da
  • ChemSpider ID859029

More details:

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

1-[(2,5-Dibromophenyl)sulfonyl]-4-(3,4-dimethylphenyl)piperazine [ACD/IUPAC Name]
1-[(2,5-Dibromophényl)sulfonyl]-4-(3,4-diméthylphényl)pipérazine [French] [ACD/IUPAC Name]
1-[(2,5-Dibromphenyl)sulfonyl]-4-(3,4-dimethylphenyl)piperazin [German] [ACD/IUPAC Name]
Piperazine, 1-[(2,5-dibromophenyl)sulfonyl]-4-(3,4-dimethylphenyl)- [ACD/Index Name]
1-(2,5-dibromophenyl)sulfonyl-4-(3,4-dimethylphenyl)piperazine
667892-87-7 [RN]
AC1LKIKX
AGN-PC-0JZ2EK
AKOS016027760
CIDJBFJTEPUGLH-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-263/41946728 [DBID]
ZINC00644579 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 598.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.1±3.0 kJ/mol
    Flash Point: 315.6±32.9 °C
    Index of Refraction: 1.635
    Molar Refractivity: 109.2±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.34
    ACD/LogD (pH 5.5): 4.93
    ACD/BCF (pH 5.5): 2829.40
    ACD/KOC (pH 5.5): 8614.08
    ACD/LogD (pH 7.4): 5.20
    ACD/BCF (pH 7.4): 5227.21
    ACD/KOC (pH 7.4): 15914.23
    Polar Surface Area: 49 Å2
    Polarizability: 43.3±0.5 10-24cm3
    Surface Tension: 52.1±3.0 dyne/cm
    Molar Volume: 304.9±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) =  5.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.91E-011  (Modified Grain method)
    Subcooled liquid VP: 8.77E-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):  0.01302
       log Kow used: 5.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.42039 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.68E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.409E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.64  (KowWin est)
  Log Kaw used:  -7.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.600
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1985
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4437  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4112  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2805
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0349
 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):  1.17E-006 Pa (8.77E-009 mm Hg)
  Log Koa (Koawin est  ): 13.600
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.57 
       Octanol/air (Koa) model:  9.77 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 243.0081 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.528 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.203E+004
      Log Koc:  4.716 

 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 = 3.642 (BCF = 4384)
       log Kow used: 5.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.827E+006  hours   (2.011E+005 days)
    Half-Life from Model Lake : 5.266E+007  hours   (2.194E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              89.81  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    89.05  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       0.00545         1.06         1000       
   Water     2.28            4.32e+003    1000       
   Soil      56.9            8.64e+003    1000       
   Sediment  40.8            3.89e+004    0          
     Persistence Time: 8.07e+003 hr

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