ChemSpider 2D Image | Tetramethyl 2,2'-(1,4-piperazinediyl)disuccinate | C16H26N2O8

Tetramethyl 2,2'-(1,4-piperazinediyl)disuccinate

  • Molecular FormulaC16H26N2O8
  • Average mass374.386 Da
  • Monoisotopic mass374.168915 Da
  • ChemSpider ID403597

More details:






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

1,4-Piperazinedipropanoic acid, β,β'-bis(methoxycarbonyl)-, dimethyl ester [ACD/Index Name]
2,2'-(1,4-Pipérazinediyl)disuccinate de tétraméthyle [French] [ACD/IUPAC Name]
Tetramethyl 2,2'-(1,4-piperazinediyl)disuccinate [ACD/IUPAC Name]
Tetramethyl-2,2'-(1,4-piperazindiyl)disuccinat [German] [ACD/IUPAC Name]
1,4-piperazinedipropanoic acid, b,b'-bis(methoxycarbonyl)-, dimethyl ester
1,4-Piperazinedisuccinic acid, tetramethyl ester
2-[4-(1,2-Bis-methoxycarbonyl-ethyl)-piperazin-1-yl]-succinic acid dimethyl ester
C16H26N2O8
dimethyl 2-{4-[1,2-bis(methoxycarbonyl)ethyl]piperazinyl}butane-1,4-dioate
dimethyl 2-{4-[3-methoxy-1-(methoxycarbonyl)-3-oxopropyl]-1-piperazinyl}succinate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS018870 [DBID]
AIDS-018870 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 445.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.4±3.0 kJ/mol
Flash Point: 223.5±28.7 °C
Index of Refraction: 1.489
Molar Refractivity: 88.2±0.3 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 1.64
ACD/LogD (pH 5.5): 1.35
ACD/BCF (pH 5.5): 6.15
ACD/KOC (pH 5.5): 125.76
ACD/LogD (pH 7.4): 1.37
ACD/BCF (pH 7.4): 6.48
ACD/KOC (pH 7.4): 132.58
Polar Surface Area: 112 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 45.0±3.0 dyne/cm
Molar Volume: 305.8±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) =  -1.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.84E-007  (Modified Grain method)
    Subcooled liquid VP: 9.51E-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):  6.752e+005
       log Kow used: -1.38 (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
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.39E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.720E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.38  (KowWin est)
  Log Kaw used:  -14.010  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.630
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8555
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4230  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6474  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8816
   Biowin6 (MITI Non-Linear Model):   0.8185
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7043
 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):  0.00127 Pa (9.51E-006 mm Hg)
  Log Koa (Koawin est  ): 12.630
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00237 
       Octanol/air (Koa) model:  1.05 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0787 
       Mackay model           :  0.159 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 190.0776 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.675 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.119 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6883
      Log Koc:  3.838 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.282E-001  L/mol-sec
  Kb Half-Life at pH 8:      62.554  days   
  Kb Half-Life at pH 7:       1.713  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.74E+012  hours   (1.975E+011 days)
    Half-Life from Model Lake : 5.171E+013  hours   (2.155E+012 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       3.68e-009       1.35         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr




                    

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