ChemSpider 2D Image | PIPES | C8H18N2O6S2

PIPES

  • Molecular FormulaC8H18N2O6S2
  • Average mass302.368 Da
  • Monoisotopic mass302.060638 Da
  • ChemSpider ID72022

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Featured data source



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

1,4-Piperazinediethanesulfonic acid [ACD/Index Name]
2,2'-(1,4-Piperazindiyl)diethansulfonsäure [German] [ACD/IUPAC Name]
2,2'-(1,4-Piperazinediyl)diethanesulfonic acid [ACD/IUPAC Name]
2,2'-Piperazine-1,4-diyldiethanesulfonic acid
233-005-3 [EINECS]
278-562-3 [EINECS]
5625-37-6 [RN]
Acide 2,2'-(1,4-pipérazinediyl)diéthanesulfonique [French] [ACD/IUPAC Name]
G502H79V6L
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

80635_FLUKA [DBID]
CCRIS 4693 [DBID]
NSC 157117 [DBID]
NSC157117 [DBID]
P1851_SIGMA [DBID]
P6757_SIGMA [DBID]
P8203_SIGMA [DBID]
ZINC01583445 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.566
Molar Refractivity: 65.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -4.21
ACD/LogD (pH 5.5): -8.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 132 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 63.5±3.0 dyne/cm
Molar Volume: 200.8±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) =  -3.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.5E-013  (Modified Grain method)
    Subcooled liquid VP: 6.37E-011 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):  1e+006
       log Kow used: -3.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.46E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.586E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.61  (KowWin est)
  Log Kaw used:  -19.651  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.041
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4098
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4066  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1898  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0805
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6897
 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):  8.49E-009 Pa (6.37E-011 mm Hg)
  Log Koa (Koawin est  ): 16.041
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  353 
       Octanol/air (Koa) model:  2.7E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 198.6818 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.646 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  164.2
      Log Koc:  2.215 

 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: -3.61 (estimated)

 Volatilization from Water:
    Henry LC:  5.46E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.865E+018  hours   (7.769E+016 days)
    Half-Life from Model Lake : 2.034E+019  hours   (8.475E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.49e-010       1.29         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr




                    

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