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ChemSpider 2D Image | Neryl Acetate | C12H20O2

Neryl Acetate

  • Molecular FormulaC12H20O2
  • Average mass196.286 Da
  • Monoisotopic mass196.146332 Da
  • ChemSpider ID1266018
  • Double-bond stereo - Double-bond stereo


More details:






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

(2Z)-3,7-Dimethyl-2,6-octadien-1-yl acetate [ACD/IUPAC Name]
(2Z)-3,7-Dimethyl-2,6-octadien-1-yl-acetat [German] [ACD/IUPAC Name]
(2Z)-3,7-Dimethylocta-2,6-dien-1-yl acetate [ACD/IUPAC Name]
(Z)-3,7-Dimethylocta-2,6-dien-1-yl acetate
1,6-Octadiene, 7-methyl-3-methylene-, acetylated
141-12-8 [RN]
1Y1&U3Y1&U2OV1 &&Z Form [WLN]
2,6-Dimethyl-2,6-octadiene-8-yl acetate
2,6-Octadien-1-ol, 3,7-dimethyl-, acetate, (2Z)- [ACD/Index Name]
More...

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

OF82IJU18H [DBID]
166243_ALDRICH [DBID]
46015_FLUKA [DBID]
FEMA 2509 [DBID]
NSC72031 [DBID]
UNII:OF82IJU18H [DBID]
UNII-OF82IJU18H [DBID]
W277304_ALDRICH [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 247.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.5±3.0 kJ/mol
Flash Point: 98.9±0.0 °C
Index of Refraction: 1.458
Molar Refractivity: 59.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.10
ACD/LogD (pH 5.5): 3.90
ACD/BCF (pH 5.5): 545.72
ACD/KOC (pH 5.5): 3167.56
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 545.72
ACD/KOC (pH 7.4): 3167.56
Polar Surface Area: 26 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 28.5±3.0 dyne/cm
Molar Volume: 216.9±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) =  4.48
    Log Kow (Exper. database match) =  4.04
       Exper. Ref:  Griffin,S et al. (1999)
    Log Kow (Exper. database match) =  3.98
       Exper. Ref:  Griffin,S et al. (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  248.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -6.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0463  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  240 deg C
    VP  (exp database):  3.30E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  18.24
       log Kow used: 3.98 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57.985 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.42E-003  atm-m3/mole
   Group Method:   3.62E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.556E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (exp database)
  Log Kaw used:  -1.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.985
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8283
   Biowin2 (Non-Linear Model)     :   0.9866
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9056  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7935  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6342
   Biowin6 (MITI Non-Linear Model):   0.6744
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6206
 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):  4.4 Pa (0.033 mm Hg)
  Log Koa (Koawin est  ): 4.985
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.82E-007 
       Octanol/air (Koa) model:  2.37E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.46E-005 
       Mackay model           :  5.45E-005 
       Octanol/air (Koa) model:  1.9E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 178.0422 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.721 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): 3.96E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  604.3
      Log Koc:  2.781 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.467E-001  L/mol-sec
  Kb Half-Life at pH 8:      23.141  days   
  Kb Half-Life at pH 7:     231.410  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.365 (BCF = 231.5)
       log Kow used: 3.98 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000362 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.696  hours
    Half-Life from Model Lake :      157.8  hours   (6.575 days)

 Removal In Wastewater Treatment:
    Total removal:              37.68  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    27.29  percent
    Total to Air:               10.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.04            0.262        1000       
   Water     17.8            360          1000       
   Soil      80              720          1000       
   Sediment  2.17            3.24e+003    0          
     Persistence Time: 424 hr




                    

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