ChemSpider 2D Image | N-Cyclohexylpropyl deoxynorjirimycin | C15H29NO4

N-Cyclohexylpropyl deoxynorjirimycin

  • Molecular FormulaC15H29NO4
  • Average mass287.395 Da
  • Monoisotopic mass287.209656 Da
  • ChemSpider ID398668

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2R,3R,4R,5S)-1-(3-Cyclohexylpropyl)-2-(hydroxymethyl)-3,4,5-piperidinetriol [ACD/IUPAC Name]
(2R,3R,4R,5S)-1-(3-Cyclohexylpropyl)-2-(hydroxyméthyl)-3,4,5-pipéridinetriol [French] [ACD/IUPAC Name]
(2R,3R,4R,5S)-1-(3-Cyclohexylpropyl)-2-(hydroxymethyl)-3,4,5-piperidintriol [German] [ACD/IUPAC Name]
133342-48-0 [RN]
3,4,5-Piperidinetriol, 1-(3-cyclohexylpropyl)-2-(hydroxymethyl)-, (2R,3R,4R,5S)- [ACD/Index Name]
N-Cyclohexylpropyl deoxynorjirimycin
((3-Cyclohexyl)Pr)DNJ
(2R,3R,4R,5S)-1-(3-cyclohexylpropyl)-2-(hydroxymethyl)piperidine-3,4,5-triol
3,4,5-Piperidinetriol, 1-(3-cyclohexylpropyl)-2-(hydroxymethyl)-, (2R-(2α,3β,4α,5β))-
3,4,5-Piperidinetriol, 1-(3-cyclohexylpropyl)-2-(hydroxymethyl)-, [2R-(2a,3b,4a,5b)]-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS002103 [DBID]
AIDS-002103 [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: 471.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.7 mmHg at 25°C
    Enthalpy of Vaporization: 84.6±6.0 kJ/mol
    Flash Point: 248.4±27.4 °C
    Index of Refraction: 1.547
    Molar Refractivity: 77.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 4
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.52
    ACD/LogD (pH 5.5): -0.38
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.00
    ACD/LogD (pH 7.4): 0.98
    ACD/BCF (pH 7.4): 3.02
    ACD/KOC (pH 7.4): 69.64
    Polar Surface Area: 84 Å2
    Polarizability: 30.6±0.5 10-24cm3
    Surface Tension: 52.6±3.0 dyne/cm
    Molar Volume: 243.6±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) =  1.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-011  (Modified Grain method)
    Subcooled liquid VP: 6.73E-010 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):  1.44e+004
       log Kow used: 1.18 (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 :   3.80E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.175E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.18  (KowWin est)
  Log Kaw used:  -10.809  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.989
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0404
   Biowin2 (Non-Linear Model)     :   0.7642
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9491  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6629  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7951
   Biowin6 (MITI Non-Linear Model):   0.4739
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1266
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8.97E-008 Pa (6.73E-010 mm Hg)
  Log Koa (Koawin est  ): 11.989
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  33.4 
       Octanol/air (Koa) model:  0.239 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.95 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 163.5639 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.785 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  215.2
      Log Koc:  2.333 

 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 = 0.212 (BCF = 1.63)
       log Kow used: 1.18 (estimated)

 Volatilization from Water:
    Henry LC:  3.8E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.612E+009  hours   (1.088E+008 days)
    Half-Life from Model Lake : 2.849E+010  hours   (1.187E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.0125          1.57         1000       
   Water     33.5            360          1000       
   Soil      66.5            720          1000       
   Sediment  0.07            3.24e+003    0          
     Persistence Time: 597 hr

    Click to predict properties on the Chemicalize site


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