ChemSpider 2D Image | CVT-2513 | C14H22N2O3

CVT-2513

  • Molecular FormulaC14H22N2O3
  • Average mass266.336 Da
  • Monoisotopic mass266.163055 Da
  • ChemSpider ID2411595

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

1-(2-Methoxyphenoxy)-3-(1-piperazinyl)-2-propanol [ACD/IUPAC Name]
1-(2-Methoxyphenoxy)-3-(1-piperazinyl)-2-propanol [German] [ACD/IUPAC Name]
1-(2-Méthoxyphénoxy)-3-(1-pipérazinyl)-2-propanol [French] [ACD/IUPAC Name]
1-(2-methoxyphenoxy)-3-(piperazin-1-yl)propan-2-ol
162712-35-8 [RN]
1-Piperazineethanol, α-[(2-methoxyphenoxy)methyl]- [ACD/Index Name]
CVT-2513
1-(2-Methoxyphenoxy)-3-piperazin-1-ylpropan-2-ol
1-(2-Methoxy-phenoxy)-3-piperazin-1-yl-propan-2-ol
1-[3-(2-METHOXYPHENOXY)-2-HYDROXY-PROPYL]PIPERAZINE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-124/43383758 [DBID]
BAS 10239855 [DBID]
MFCD07186462 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 439.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 73.3±3.0 kJ/mol
    Flash Point: 219.3±28.7 °C
    Index of Refraction: 1.532
    Molar Refractivity: 73.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.41
    ACD/LogD (pH 5.5): -1.85
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.62
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.68
    Polar Surface Area: 54 Å2
    Polarizability: 29.2±0.5 10-24cm3
    Surface Tension: 41.3±3.0 dyne/cm
    Molar Volume: 237.9±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) =  -0.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.2E-008  (Modified Grain method)
    Subcooled liquid VP: 4.01E-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):  3.797e+005
       log Kow used: -0.34 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.97E-017  atm-m3/mole
   Group Method:   2.39E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.031E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.34  (KowWin est)
  Log Kaw used:  -14.487  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.147
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9919
   Biowin2 (Non-Linear Model)     :   0.9765
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4240  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5024  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5802
   Biowin6 (MITI Non-Linear Model):   0.3935
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6279
 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):  5.35E-005 Pa (4.01E-007 mm Hg)
  Log Koa (Koawin est  ): 14.147
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0561 
       Octanol/air (Koa) model:  34.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.67 
       Mackay model           :  0.818 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 219.2713 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.585 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.744 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  137.3
      Log Koc:  2.138 

 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: -0.34 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-016 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.998E+012  hours   (1.666E+011 days)
    Half-Life from Model Lake : 4.361E+013  hours   (1.817E+012 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       1.14e-008       1.17         1000       
   Water     46.1            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 977 hr

    Click to predict properties on the Chemicalize site


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