ChemSpider 2D Image | hydroxy alpha sanshool | C16H25NO2

hydroxy α sanshool

  • Molecular FormulaC16H25NO2
  • Average mass263.375 Da
  • Monoisotopic mass263.188538 Da
  • ChemSpider ID8259673
  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,6Z,8E,10E)-N-(2-Hydroxy-2-methylpropyl)-2,6,8,10-dodecatetraenamid [German] [ACD/IUPAC Name]
(2E,6Z,8E,10E)-N-(2-Hydroxy-2-methylpropyl)-2,6,8,10-dodecatetraenamide [ACD/IUPAC Name]
(2E,6Z,8E,10E)-N-(2-Hydroxy-2-méthylpropyl)-2,6,8,10-dodécatétraénamide [French] [ACD/IUPAC Name]
2,6,8,10-Dodecatetraenamide, N-(2-hydroxy-2-methylpropyl)-, (2E,6Z,8E,10E)- [ACD/Index Name]
hydroxy α sanshool [Wiki]
83883-10-7 [RN]
MFCD17779317 [MDL number]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 471.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 84.7±6.0 kJ/mol
Flash Point: 239.0±28.7 °C
Index of Refraction: 1.515
Molar Refractivity: 81.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.39
ACD/LogD (pH 5.5): 2.84
ACD/BCF (pH 5.5): 84.22
ACD/KOC (pH 5.5): 831.45
ACD/LogD (pH 7.4): 2.84
ACD/BCF (pH 7.4): 84.22
ACD/KOC (pH 7.4): 831.45
Polar Surface Area: 49 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 35.9±3.0 dyne/cm
Molar Volume: 270.6±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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98E-009  (Modified Grain method)
    Subcooled liquid VP: 4.38E-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):  33.25
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1244.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.56E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.064E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -9.510  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.760
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7568
   Biowin2 (Non-Linear Model)     :   0.8890
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6491  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7888  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3218
   Biowin6 (MITI Non-Linear Model):   0.0981
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1327
 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):  5.84E-006 Pa (4.38E-008 mm Hg)
  Log Koa (Koawin est  ): 12.760
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.514 
       Octanol/air (Koa) model:  1.41 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.949 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.0390 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 221.1590 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.605 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.580 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.402500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     7.539999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.296 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     3.648 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.963 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  851.2
      Log Koc:  2.930 

 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 = 1.804 (BCF = 63.71)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  7.56E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.257E+008  hours   (5.237E+006 days)
    Half-Life from Model Lake : 1.371E+009  hours   (5.713E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               8.47  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  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       0.0013          0.944        1000       
   Water     12.3            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.495           8.1e+003     0          
     Persistence Time: 1.77e+003 hr


Click to predict properties on the Chemicalize site

Feedback Form