ChemSpider 2D Image | N-[(2R)-2-Hydroxy-3-(1-piperidinyl)propoxy]-3-pyridinecarboximidoyl chloride 1-oxide | C14H20ClN3O3

N-[(2R)-2-Hydroxy-3-(1-piperidinyl)propoxy]-3-pyridinecarboximidoyl chloride 1-oxide

  • Molecular FormulaC14H20ClN3O3
  • Average mass313.780 Da
  • Monoisotopic mass313.119324 Da
  • ChemSpider ID7842788
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres


More details:



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

3-Pyridinecarboximidoyl chloride, N-[(2R)-2-hydroxy-3-(1-piperidinyl)propoxy]-, 1-oxide [ACD/Index Name]
Chlorure de 1-oxyde de N-[(2R)-2-hydroxy-3-(1-pipéridinyl)propoxy]-3-pyridinecarboximidoyle [French] [ACD/IUPAC Name]
N-[(2R)-2-Hydroxy-3-(1-piperidinyl)propoxy]-3-pyridincarboximidoylchlorid-1-oxid [German] [ACD/IUPAC Name]
N-[(2R)-2-Hydroxy-3-(1-piperidinyl)propoxy]-3-pyridinecarboximidoyl chloride 1-oxide [ACD/IUPAC Name]
(2R-)Arimoclomol
(R)-N-[2-Hydroxy-3-(1-piperidinyl)-propoxy]-3-pyridinecarboximidoyl chloride 1-oxide
3-[(1Z)-chloro({[(2R)-2-hydroxy-3-(piperidin-1-yl)propoxy]imino})methyl]pyridin-1-ium-1-olate
Amrioclomol
arimoclomol [INN] [Wiki]
BRX220
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EUT3557RT5 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 539.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.9±3.0 kJ/mol
Flash Point: 279.9±32.9 °C
Index of Refraction: 1.594
Molar Refractivity: 80.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.33
ACD/LogD (pH 5.5): -1.89
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.50
Polar Surface Area: 71 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 50.2±7.0 dyne/cm
Molar Volume: 237.7±7.0 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) =  0.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.07E-010  (Modified Grain method)
    Subcooled liquid VP: 2.76E-008 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):  3767
       log Kow used: 0.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13977 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.873E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4398
   Biowin2 (Non-Linear Model)     :   0.0119
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2355  (months      )
   Biowin4 (Primary Survey Model) :   3.1344  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0327
   Biowin6 (MITI Non-Linear Model):   0.0098
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2163
 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):  3.68E-006 Pa (2.76E-008 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.815 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.967 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.8658 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.127 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.341E+004
      Log Koc:  4.127 

 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: 0.50 (estimated)

 Volatilization from Water:
    Henry LC:  8.87E-014 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.171E+010  hours   (4.878E+008 days)
    Half-Life from Model Lake : 1.277E+011  hours   (5.321E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       3.93e-005       2.25         1000       
   Water     47.3            1.44e+003    1000       
   Soil      52.6            2.88e+003    1000       
   Sediment  0.0948          1.3e+004     0          
     Persistence Time: 1.21e+003 hr




                    

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