ChemSpider 2D Image | Ambroxdiol | C16H30O2

Ambroxdiol

  • Molecular FormulaC16H30O2
  • Average mass254.408 Da
  • Monoisotopic mass254.224579 Da
  • ChemSpider ID9283040
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(1R,2R,4aS,8aS)-1-(2-Hydroxyéthyl)-2,5,5,8a-tétraméthyldécahydro-2-naphtalénol [French] [ACD/IUPAC Name]
(1R,2R,4aS,8aS)-1-(2-Hydroxyethyl)-2,5,5,8a-tetramethyldecahydro-2-naphthalenol [ACD/IUPAC Name]
(1R,2R,4aS,8aS)-1-(2-Hydroxyethyl)-2,5,5,8a-tetramethyldecahydro-2-naphthalinol [German] [ACD/IUPAC Name]
10207-83-7 [RN]
1-Naphthaleneethanol, decahydro-2-hydroxy-2,5,5,8a-tetramethyl-, (1R,2R,4aS,8aS)- [ACD/Index Name]
259-880-1 [EINECS]
38419-75-9 [RN]
Ambroxdiol
X9X049Z30I
(1R,2R,4aS,8aS)-1-(2-hydroxyethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8R22IXW7BW [DBID]
UNII:8R22IXW7BW [DBID]
ZINC01504703 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 315.3±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 64.5±6.0 kJ/mol
Flash Point: 132.8±13.6 °C
Index of Refraction: 1.485
Molar Refractivity: 75.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.13
ACD/LogD (pH 5.5): 3.59
ACD/BCF (pH 5.5): 312.05
ACD/KOC (pH 5.5): 2123.11
ACD/LogD (pH 7.4): 3.59
ACD/BCF (pH 7.4): 312.05
ACD/KOC (pH 7.4): 2123.11
Polar Surface Area: 40 Å2
Polarizability: 29.8±0.5 10-24cm3
Surface Tension: 36.9±3.0 dyne/cm
Molar Volume: 262.1±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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.31E-007  (Modified Grain method)
    Subcooled liquid VP: 3.41E-006 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):  4.883
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  113.46 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-006  atm-m3/mole
   Group Method:   2.08E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.955E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -4.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.551
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2334
   Biowin2 (Non-Linear Model)     :   0.0094
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1606  (months      )
   Biowin4 (Primary Survey Model) :   3.1498  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5432
   Biowin6 (MITI Non-Linear Model):   0.3192
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8213
 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):  0.000455 Pa (3.41E-006 mm Hg)
  Log Koa (Koawin est  ): 8.551
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0066 
       Octanol/air (Koa) model:  8.73E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.192 
       Mackay model           :  0.345 
       Octanol/air (Koa) model:  0.00694 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.5134 E-12 cm3/molecule-sec
      Half-Life =     0.339 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.073 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.269 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  92.4
      Log Koc:  1.966 

 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 = 2.601 (BCF = 398.7)
       log Kow used: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      698.6  hours   (29.11 days)
    Half-Life from Model Lake :       7754  hours   (323.1 days)

 Removal In Wastewater Treatment:
    Total removal:              44.76  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.28  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.178           8.15         1000       
   Water     12.1            1.44e+003    1000       
   Soil      80.5            2.88e+003    1000       
   Sediment  7.27            1.3e+004     0          
     Persistence Time: 1.83e+003 hr




                    

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