ChemSpider 2D Image | (4R,5S)-4,5-Dihydroxy-N,N,N-trimethyl-1-hexanaminium | C9H22NO2

(4R,5S)-4,5-Dihydroxy-N,N,N-trimethyl-1-hexanaminium

  • Molecular FormulaC9H22NO2
  • Average mass176.276 Da
  • Monoisotopic mass176.164505 Da
  • ChemSpider ID4957961
  • Charge - Charge

    defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(4R,5S)-4,5-Dihydroxy-N,N,N-trimethyl-1-hexanaminium [ACD/IUPAC Name]
(4R,5S)-4,5-Dihydroxy-N,N,N-trimethyl-1-hexanaminium [German] [ACD/IUPAC Name]
(4R,5S)-4,5-Dihydroxy-N,N,N-triméthyl-1-hexanaminium [French] [ACD/IUPAC Name]
1-Hexanaminium, 4,5-dihydroxy-N,N,N-trimethyl-, (4R,5S)- [ACD/Index Name]
1-Hexanaminium, 4,5-dihydroxy-N,N,N-trimethyl-, (R*,S*)-
6801-43-0 [RN]
Muscaridine

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -5.49
ACD/LogD (pH 5.5): -4.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 40 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -4.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-010  (Modified Grain method)
    Subcooled liquid VP: 7.59E-009 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):  1e+006
       log Kow used: -4.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  55555 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.940E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.40  (KowWin est)
  Log Kaw used:  -15.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.627
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9811
   Biowin2 (Non-Linear Model)     :   0.9394
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1296  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8523  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5493
   Biowin6 (MITI Non-Linear Model):   0.7040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0919
 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):  1.01E-006 Pa (7.59E-009 mm Hg)
  Log Koa (Koawin est  ): 10.627
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.96 
       Octanol/air (Koa) model:  0.0104 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.454 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.3761 E-12 cm3/molecule-sec
      Half-Life =     0.294 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.528 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (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: -4.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.38E+013  hours   (1.408E+012 days)
    Half-Life from Model Lake : 3.687E+014  hours   (1.536E+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       7.63e-008       7.06         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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