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Search term: 116882-73-6 (Found by approved synonym)
ChemSpider 2D Image | 4-(2-Hydroxyethyl)-1-piperazinecarboxamide | C7H15N3O2

4-(2-Hydroxyethyl)-1-piperazinecarboxamide

  • Molecular FormulaC7H15N3O2
  • Average mass173.213 Da
  • Monoisotopic mass173.116425 Da
  • ChemSpider ID3929714

More details:

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

116882-73-6 [RN]
1-Piperazinecarboxamide, 4-(2-hydroxyethyl)- [ACD/Index Name]
4-(2-Hydroxyethyl)-1-piperazincarboxamid [German] [ACD/IUPAC Name]
4-(2-Hydroxyethyl)-1-piperazinecarboxamide [ACD/IUPAC Name]
4-(2-Hydroxyéthyl)-1-pipérazinecarboxamide [French] [ACD/IUPAC Name]
4-(2-Hydroxyethyl)piperazine-1-carboxamide
4-(2-Hydroxyethyl)piperazine-1-carboxylic acid amide
MFCD03093031 [MDL number]
[116882-73-6] [RN]
'116882-73-6 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 335.6±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 67.0±6.0 kJ/mol
Flash Point: 156.7±30.7 °C
Index of Refraction: 1.540
Molar Refractivity: 44.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.89
ACD/LogD (pH 5.5): -2.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.36
Polar Surface Area: 70 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 54.1±3.0 dyne/cm
Molar Volume: 142.1±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) =  -2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.72E-007  (Modified Grain method)
    Subcooled liquid VP: 6.43E-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):  2.51e+005
       log Kow used: -2.27 (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
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.48E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.102E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.27  (KowWin est)
  Log Kaw used:  -14.994  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.724
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6186
   Biowin2 (Non-Linear Model)     :   0.3645
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7216  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4393  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4509
   Biowin6 (MITI Non-Linear Model):   0.3763
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5341
 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):  0.000857 Pa (6.43E-006 mm Hg)
  Log Koa (Koawin est  ): 12.724
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0035 
       Octanol/air (Koa) model:  1.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.112 
       Mackay model           :  0.219 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.6333 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.130 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.165 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -2.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.48E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.107E+013  hours   (1.295E+012 days)
    Half-Life from Model Lake :  3.39E+014  hours   (1.412E+013 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       3.97e-010       2.26         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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