ChemSpider 2D Image | TRANS-NEROLIDYL ACETATE | C17H28O2

TRANS-NEROLIDYL ACETATE

  • Molecular FormulaC17H28O2
  • Average mass264.403 Da
  • Monoisotopic mass264.208923 Da
  • ChemSpider ID4515778

  • Double-bond stereo - Double-bond stereo

More details:

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

TRANS-NEROLIDYL ACETATE
(6E)-3,7,11-Trimethyl-1,6,10-dodecatrien-3-yl acetate [ACD/IUPAC Name]
(6E)-3,7,11-Trimethyl-1,6,10-dodecatrien-3-yl-acetat [German] [ACD/IUPAC Name]
(E)-Nerolidol, acetate
1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-, acetate [ACD/Index Name]
1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-, acetate, (6E)- [ACD/Index Name]
2306-78-7 [RN]
3,7,11-Trimethyldodeca-1,6,10-trien-3-yl acetate
Acétate de (6E)-3,7,11-triméthyl-1,6,10-dodécatrién-3-yle [French] [ACD/IUPAC Name]
NEROLIDOL, ACETATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 72036 [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: 334.6±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.8±3.0 kJ/mol
Flash Point: 95.3±20.4 °C
Index of Refraction: 1.469
Molar Refractivity: 82.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.87
ACD/LogD (pH 5.5): 5.43
ACD/BCF (pH 5.5): 7855.65
ACD/KOC (pH 5.5): 21367.91
ACD/LogD (pH 7.4): 5.43
ACD/BCF (pH 7.4): 7855.65
ACD/KOC (pH 7.4): 21367.91
Polar Surface Area: 26 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 29.1±3.0 dyne/cm
Molar Volume: 294.6±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) =  6.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00109  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.03852
       log Kow used: 6.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.41075 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.44E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.845E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.68  (KowWin est)
  Log Kaw used:  -0.517  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.197
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6119
   Biowin2 (Non-Linear Model)     :   0.8335
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5429  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5418  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5675
   Biowin6 (MITI Non-Linear Model):   0.4244
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0122
 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):  0.145 Pa (0.00109 mm Hg)
  Log Koa (Koawin est  ): 7.197
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06E-005 
       Octanol/air (Koa) model:  3.86E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000745 
       Mackay model           :  0.00165 
       Octanol/air (Koa) model:  0.000309 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.5770 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.624 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): 0.0012 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9706
      Log Koc:  3.987 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.610E-002  L/mol-sec
  Kb Half-Life at pH 8:     174.013  days   
  Kb Half-Life at pH 7:       4.764  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.446 (BCF = 2.794e+004)
       log Kow used: 6.68 (estimated)

 Volatilization from Water:
    Henry LC:  0.00744 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.787  hours
    Half-Life from Model Lake :      155.8  hours   (6.493 days)

 Removal In Wastewater Treatment:
    Total removal:              93.82  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    91.92  percent
    Total to Air:                1.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00503         0.254        1000       
   Water     2.34            900          1000       
   Soil      32.2            1.8e+003     1000       
   Sediment  65.5            8.1e+003     0          
     Persistence Time: 2.69e+003 hr

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