ChemSpider 2D Image | Nerol | C10H18O


  • Molecular FormulaC10H18O
  • Average mass154.249 Da
  • Monoisotopic mass154.135757 Da
  • ChemSpider ID558917
  • Double-bond stereo - Double-bond stereo

More details:

Featured data source

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

(2Z)-3,7-Dimethyl-2,6-octadien-1-ol [ACD/IUPAC Name]
(2Z)-3,7-Dimethyl-2,6-octadien-1-ol [German] [ACD/IUPAC Name]
(2Z)-3,7-Diméthyl-2,6-octadién-1-ol [French] [ACD/IUPAC Name]
106-25-2 [RN]
2,6-Octadien-1-ol, 3,7-dimethyl-, (2Z)- [ACD/Index Name]
2,6-Octadien-1-ol, 3,7-dimethyl-, (Z)-
Nerol [Wiki]

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

72170_FLUKA [DBID]
AIDS032465 [DBID]
AIDS-032465 [DBID]
C09871 [DBID]
CHEBI:29452 [DBID]
Jsp000569 [DBID]
ZINC04521708 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 229.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 54.2±6.0 kJ/mol
Flash Point: 76.7±0.0 °C
Index of Refraction: 1.471
Molar Refractivity: 49.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.28
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 229.66
ACD/KOC (pH 5.5): 1704.82
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 229.66
ACD/KOC (pH 7.4): 1704.82
Polar Surface Area: 20 Å2
Polarizability: 19.7±0.5 10-24cm3
Surface Tension: 29.2±3.0 dyne/cm
Molar Volume: 177.9±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) =  3.47
    Log Kow (Exper. database match) =  3.56
       Exper. Ref:  Griffin,S et al. (1999)
    Log Kow (Exper. database match) =  3.47
       Exper. Ref:  Griffin,S et al. (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  239.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -10.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0159  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  <-15 deg C
    BP  (exp database):  225 deg C
    VP  (exp database):  3.00E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  255.8
       log Kow used: 3.47 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  100 mg/L (25 deg C)
        Exper. Ref:  CHEM INSPECT TEST INST (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1012.6 mg/L
    Wat Sol (Exper. database match) =  100.00
       Exper. Ref:  CHEM INSPECT TEST INST (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.89E-005  atm-m3/mole
   Group Method:   1.12E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.262E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (exp database)
  Log Kaw used:  -2.618  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.088
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8328
   Biowin2 (Non-Linear Model)     :   0.8739
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0183  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7546  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5762
   Biowin6 (MITI Non-Linear Model):   0.6179
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6611
 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):  4 Pa (0.03 mm Hg)
  Log Koa (Koawin est  ): 6.088
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.5E-007 
       Octanol/air (Koa) model:  3.01E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.71E-005 
       Mackay model           :  6E-005 
       Octanol/air (Koa) model:  2.4E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 179.9146 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.713 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.000000 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.189 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 4.35E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  70.79
      Log Koc:  1.850 

 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 = 1.972 (BCF = 93.73)
       log Kow used: 3.47 (expkow database)

 Volatilization from Water:
    Henry LC:  5.89E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      13.61  hours
    Half-Life from Model Lake :      252.6  hours   (10.53 days)

 Removal In Wastewater Treatment:
    Total removal:              14.88  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    12.01  percent
    Total to Air:                2.69  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0326          0.261        1000       
   Water     22.2            360          1000       
   Soil      76.8            720          1000       
   Sediment  0.928           3.24e+003    0          
     Persistence Time: 442 hr


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