ChemSpider 2D Image | Nerolidol isobutyrate | C19H32O2

Nerolidol isobutyrate

  • Molecular FormulaC19H32O2
  • Average mass292.456 Da
  • Monoisotopic mass292.240234 Da
  • ChemSpider ID4515801

  • Double-bond stereo - Double-bond stereo

More details:

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

(6E)-3,7,11-Trimethyl-1,6,10-dodecatrien-3-yl 2-methylpropanoate [ACD/IUPAC Name]
(6E)-3,7,11-Trimethyl-1,6,10-dodecatrien-3-yl-2-methylpropanoat [German] [ACD/IUPAC Name]
1,5,9-trimethyl-1-vinyldeca-4,8-dienyl isobutyrate
2639-68-1 [RN]
2-Méthylpropanoate de (6E)-3,7,11-triméthyl-1,6,10-dodécatrién-3-yle [French] [ACD/IUPAC Name]
3,7,11-Trimethyl-1,6,10-dodecatrien-3-yl isobutyrate
Nerolidol isobutyrate
Propanoic acid, 2-methyl-, (4E)-1-ethenyl-1,5,9-trimethyl-4,8-decadien-1-yl ester [ACD/Index Name]
(4E)-1,5,9-Trimethyl-1-vinyl-4,8-decadienyl 2-methylpropanoate
2726-47-8 [RN]
More...

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

NSC 72038 [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: 361.9±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.8±3.0 kJ/mol
Flash Point: 92.8±20.4 °C
Index of Refraction: 1.469
Molar Refractivity: 91.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.75
ACD/LogD (pH 5.5): 6.16
ACD/BCF (pH 5.5): 28299.48
ACD/KOC (pH 5.5): 53477.06
ACD/LogD (pH 7.4): 6.16
ACD/BCF (pH 7.4): 28299.48
ACD/KOC (pH 7.4): 53477.06
Polar Surface Area: 26 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 29.0±3.0 dyne/cm
Molar Volume: 328.0±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) =  7.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  329.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  30.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000359  (Modified Grain method)
    Subcooled liquid VP: 0.0004 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):  0.004459
       log Kow used: 7.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.064206 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.098E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.59  (KowWin est)
  Log Kaw used:  -0.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.861
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5986
   Biowin2 (Non-Linear Model)     :   0.7707
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4809  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5013  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4338
   Biowin6 (MITI Non-Linear Model):   0.2324
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2332
 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):  0.0533 Pa (0.0004 mm Hg)
  Log Koa (Koawin est  ): 7.861
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.62E-005 
       Octanol/air (Koa) model:  1.78E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00203 
       Mackay model           :  0.00448 
       Octanol/air (Koa) model:  0.00142 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.4707 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.622 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): 0.00325 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.96E+004
      Log Koc:  4.471 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.668E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.317  years  
  Kb Half-Life at pH 7:      13.170  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.999 (BCF = 9973)
       log Kow used: 7.59 (estimated)

 Volatilization from Water:
    Henry LC:  0.0131 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.822  hours
    Half-Life from Model Lake :      163.3  hours   (6.803 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    93.00  percent
    Total to Air:                0.25  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00408         0.254        1000       
   Water     1.96            900          1000       
   Soil      28.5            1.8e+003     1000       
   Sediment  69.5            8.1e+003     0          
     Persistence Time: 3.03e+003 hr

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