ChemSpider 2D Image | 1-(2,4-Dimethoxybenzyl)-4-(methylsulfonyl)piperazine | C14H22N2O4S

1-(2,4-Dimethoxybenzyl)-4-(methylsulfonyl)piperazine

  • Molecular FormulaC14H22N2O4S
  • Average mass314.401 Da
  • Monoisotopic mass314.130035 Da
  • ChemSpider ID726157

More details:






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

1-(2,4-Dimethoxybenzyl)-4-(methylsulfonyl)piperazin [German] [ACD/IUPAC Name]
1-(2,4-Dimethoxybenzyl)-4-(methylsulfonyl)piperazine [ACD/IUPAC Name]
1-(2,4-Diméthoxybenzyl)-4-(méthylsulfonyl)pipérazine [French] [ACD/IUPAC Name]
1-(2,4-Dimethoxy-benzyl)-4-methanesulfonyl-piperazine
Piperazine, 1-[(2,4-dimethoxyphenyl)methyl]-4-(methylsulfonyl)- [ACD/Index Name]
1-[(2,4-dimethoxyphenyl)methyl]-4-methylsulfonylpiperazine
462616-32-6 [RN]
AC1LH39B
AGN-PC-0JWPDU
BDMOYHWDJFJCLO-UHFFFAOYSA-N
More...

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

BAS 04057244 [DBID]
BIM-0009355.P001 [DBID]
CBMicro_009419 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 441.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.9±3.0 kJ/mol
Flash Point: 220.7±31.5 °C
Index of Refraction: 1.578
Molar Refractivity: 81.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.97
ACD/LogD (pH 5.5): 0.90
ACD/BCF (pH 5.5): 2.63
ACD/KOC (pH 5.5): 62.84
ACD/LogD (pH 7.4): 1.06
ACD/BCF (pH 7.4): 3.75
ACD/KOC (pH 7.4): 89.55
Polar Surface Area: 67 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 52.6±5.0 dyne/cm
Molar Volume: 246.6±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) =  1.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.84E-008  (Modified Grain method)
    Subcooled liquid VP: 2.51E-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):  1.286e+004
       log Kow used: 1.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45577 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.35E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.200E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.06  (KowWin est)
  Log Kaw used:  -10.467  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.527
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6564
   Biowin2 (Non-Linear Model)     :   0.6938
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1333  (months      )
   Biowin4 (Primary Survey Model) :   3.2604  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1315
   Biowin6 (MITI Non-Linear Model):   0.0292
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8951
 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):  0.000335 Pa (2.51E-006 mm Hg)
  Log Koa (Koawin est  ): 11.527
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00896 
       Octanol/air (Koa) model:  0.0826 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.245 
       Mackay model           :  0.418 
       Octanol/air (Koa) model:  0.869 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 320.1423 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.055 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.331 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1256
      Log Koc:  3.099 

 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 = 0.115 (BCF = 1.302)
       log Kow used: 1.06 (estimated)

 Volatilization from Water:
    Henry LC:  8.35E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.243E+009  hours   (5.18E+007 days)
    Half-Life from Model Lake : 1.356E+010  hours   (5.651E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       1.24e-005       0.802        1000       
   Water     42.5            1.44e+003    1000       
   Soil      57.4            2.88e+003    1000       
   Sediment  0.0921          1.3e+004     0          
     Persistence Time: 1.3e+003 hr




                    

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