ChemSpider 2D Image | (6E)-(+)-nerolidol | C15H26O

(6E)-(+)-nerolidol

  • Molecular FormulaC15H26O
  • Average mass222.366 Da
  • Monoisotopic mass222.198364 Da
  • ChemSpider ID4444858

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(+)-trans-Nerolidol
(3S,6E)-3,7,11-Trimethyl-1,6,10-dodecatrien-3-ol [German] [ACD/IUPAC Name]
(3S,6E)-3,7,11-Trimethyl-1,6,10-dodecatrien-3-ol [ACD/IUPAC Name]
(3S,6E)-3,7,11-Triméthyl-1,6,10-dodécatrién-3-ol [French] [ACD/IUPAC Name]
(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol
(6E)-(+)-nerolidol
1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-, (3S,6E)- [ACD/Index Name]
1119-38-6 [RN]
(3S)-(E)-nerolidol
(3S,6E)-nerolidol
More...

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

O5M15I17KV [DBID]
5248349 [DBID]
C09704 [DBID]
UNII:O5M15I17KV [DBID]
UNII-O5M15I17KV [DBID]
ZINC01531550 [DBID]
ZINC02040970 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 276.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 59.7±6.0 kJ/mol
Flash Point: 96.1±0.0 °C
Index of Refraction: 1.480
Molar Refractivity: 72.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.32
ACD/LogD (pH 5.5): 4.75
ACD/BCF (pH 5.5): 2381.72
ACD/KOC (pH 5.5): 9094.41
ACD/LogD (pH 7.4): 4.75
ACD/BCF (pH 7.4): 2381.72
ACD/KOC (pH 7.4): 9094.41
Polar Surface Area: 20 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 29.7±3.0 dyne/cm
Molar Volume: 255.6±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) =  5.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  291.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  20.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000592  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  122 @ 3 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.532
       log Kow used: 5.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.6761 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.131E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.68  (KowWin est)
  Log Kaw used:  -2.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.811
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4577
   Biowin2 (Non-Linear Model)     :   0.1333
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4956  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3735  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3484
   Biowin6 (MITI Non-Linear Model):   0.1741
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0801
 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):  0.0828 Pa (0.000621 mm Hg)
  Log Koa (Koawin est  ): 7.811
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.62E-005 
       Octanol/air (Koa) model:  1.59E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00131 
       Mackay model           :  0.00289 
       Octanol/air (Koa) model:  0.00127 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.9768 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.614 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.175003 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.150 Min
   Fraction sorbed to airborne particulates (phi): 0.0021 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1056
      Log Koc:  3.023 

 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 = 3.672 (BCF = 4700)
       log Kow used: 5.68 (estimated)

 Volatilization from Water:
    Henry LC:  0.000181 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.345  hours
    Half-Life from Model Lake :      194.3  hours   (8.094 days)

 Removal In Wastewater Treatment:
    Total removal:              90.25  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    89.14  percent
    Total to Air:                0.36  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00828         0.253        1000       
   Water     5.26            900          1000       
   Soil      48              1.8e+003     1000       
   Sediment  46.8            8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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