ChemSpider 2D Image | 1-[(2-Ethoxy-5-isopropyl-4-methylphenyl)sulfonyl]-4-methylpiperazine | C17H28N2O3S

1-[(2-Ethoxy-5-isopropyl-4-methylphenyl)sulfonyl]-4-methylpiperazine

  • Molecular FormulaC17H28N2O3S
  • Average mass340.481 Da
  • Monoisotopic mass340.182068 Da
  • ChemSpider ID814176

More details:

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

1-[(2-Ethoxy-5-isopropyl-4-methylphenyl)sulfonyl]-4-methylpiperazin [German] [ACD/IUPAC Name]
1-[(2-Ethoxy-5-isopropyl-4-methylphenyl)sulfonyl]-4-methylpiperazine [ACD/IUPAC Name]
1-[(2-Éthoxy-5-isopropyl-4-méthylphényl)sulfonyl]-4-méthylpipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-[[2-ethoxy-4-methyl-5-(1-methylethyl)phenyl]sulfonyl]-4-methyl- [ACD/Index Name]
1-((2-ethoxy-5-isopropyl-4-methylphenyl)sulfonyl)-4-methylpiperazine
1-(2-ethoxy-4-methyl-5-propan-2-ylphenyl)sulfonyl-4-methylpiperazine
713507-30-3 [RN]
BUNKYNWXSINAHP-UHFFFAOYSA-N

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

MLS000066020 [DBID]
SMR000079464 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 467.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.0±3.0 kJ/mol
Flash Point: 236.6±31.5 °C
Index of Refraction: 1.533
Molar Refractivity: 93.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.74
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 38.66
ACD/KOC (pH 5.5): 311.60
ACD/LogD (pH 7.4): 3.22
ACD/BCF (pH 7.4): 164.74
ACD/KOC (pH 7.4): 1327.81
Polar Surface Area: 58 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 39.8±3.0 dyne/cm
Molar Volume: 302.7±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) =  3.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3E-008  (Modified Grain method)
    Subcooled liquid VP: 1.03E-006 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):  131.3
       log Kow used: 3.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75.999 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.96E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.848E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (KowWin est)
  Log Kaw used:  -8.390  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.600
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6214
   Biowin2 (Non-Linear Model)     :   0.3438
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9841  (months      )
   Biowin4 (Primary Survey Model) :   3.0086  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0123
   Biowin6 (MITI Non-Linear Model):   0.0104
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4771
 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):  0.000137 Pa (1.03E-006 mm Hg)
  Log Koa (Koawin est  ): 11.600
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0218 
       Octanol/air (Koa) model:  0.0977 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.441 
       Mackay model           :  0.636 
       Octanol/air (Koa) model:  0.887 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.0280 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.965 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.539 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.531E+004
      Log Koc:  4.185 

 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 = 1.770 (BCF = 58.85)
       log Kow used: 3.21 (estimated)

 Volatilization from Water:
    Henry LC:  9.96E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.085E+007  hours   (4.519E+005 days)
    Half-Life from Model Lake : 1.183E+008  hours   (4.93E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               7.93  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.79  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       0.001           1.93         1000       
   Water     9.99            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.416           1.3e+004     0          
     Persistence Time: 2.72e+003 hr

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