ChemSpider 2D Image | 1-(2,3-dimethoxybenzoyl)-4-methanesulfonylpiperazine | C14H20N2O5S

1-(2,3-dimethoxybenzoyl)-4-methanesulfonylpiperazine

  • Molecular FormulaC14H20N2O5S
  • Average mass328.384 Da
  • Monoisotopic mass328.109283 Da
  • ChemSpider ID519007

More details:

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

(2,3-Dimethoxy-phenyl)-(4-methanesulfonyl-piperazin-1-yl)-methanone
(2,3-Dimethoxyphenyl)[4-(methylsulfonyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
(2,3-Dimethoxyphenyl)[4-(methylsulfonyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
(2,3-Diméthoxyphényl)[4-(méthylsulfonyl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
1-(2,3-dimethoxybenzoyl)-4-methanesulfonylpiperazine
Methanone, (2,3-dimethoxyphenyl)[4-(methylsulfonyl)-1-piperazinyl]- [ACD/Index Name]
Piperazine, 1-(2,3-dimethoxybenzoyl)-4-methylsulfonyl-
(2,3-dimethoxyphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
(2,3-dimethoxyphenyl)[4-(methylsulfonyl)piperazin-1-yl]methanone
1-(2,3-dimethoxybenzoyl)-4-(methylsulfonyl)piperazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03050008 [DBID]
ZINC00115613 [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: 524.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.9±3.0 kJ/mol
Flash Point: 271.2±32.9 °C
Index of Refraction: 1.588
Molar Refractivity: 81.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.58
ACD/LogD (pH 5.5): 0.63
ACD/BCF (pH 5.5): 1.77
ACD/KOC (pH 5.5): 52.36
ACD/LogD (pH 7.4): 0.63
ACD/BCF (pH 7.4): 1.77
ACD/KOC (pH 7.4): 52.36
Polar Surface Area: 85 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 57.0±5.0 dyne/cm
Molar Volume: 243.6±5.0 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) =  -0.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.94E-009  (Modified Grain method)
    Subcooled liquid VP: 2.42E-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):  1045
       log Kow used: -0.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26305 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.02E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.629E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.48  (KowWin est)
  Log Kaw used:  -12.908  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.428
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0652
   Biowin2 (Non-Linear Model)     :   0.9961
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3030  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7336  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3571
   Biowin6 (MITI Non-Linear Model):   0.1132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3808
 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):  3.23E-005 Pa (2.42E-007 mm Hg)
  Log Koa (Koawin est  ): 12.428
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.093 
       Octanol/air (Koa) model:  0.658 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.771 
       Mackay model           :  0.881 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.4650 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.961 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.826 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  181.7
      Log Koc:  2.259 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.48 (estimated)

 Volatilization from Water:
    Henry LC:  3.02E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.513E+011  hours   (1.464E+010 days)
    Half-Life from Model Lake : 3.833E+012  hours   (1.597E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.43e-007       3.92         1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 976 hr

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