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ChemSpider 2D Image | RHODINYL PROPIONATE | C13H24O2

RHODINYL PROPIONATE

  • Molecular FormulaC13H24O2
  • Average mass212.329 Da
  • Monoisotopic mass212.177628 Da
  • ChemSpider ID7493

More details:






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

105-89-5 [RN]
203-343-6 [EINECS]
3,7-Dimethyl-7-octen-1-yl propionate [ACD/IUPAC Name]
3,7-Dimethyl-7-octen-1-ylpropionat [German] [ACD/IUPAC Name]
3,7-Dimethyloct-7-en-1-yl propionate
7-Octen-1-ol, 3,7-dimethyl-, propanoate [ACD/Index Name]
Propionate de 3,7-diméthyl-7-octén-1-yle [French] [ACD/IUPAC Name]
RHODINYL PROPIONATE
3,7-Dimethyl-7-octen-1-yl propanoate
3,7-dimethyloct-7-en-1-yl propanoate
More...

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

FEMA No. 2986 [DBID]
M2LMF0103E [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 274.8±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.3±3.0 kJ/mol
Flash Point: 89.5±19.9 °C
Index of Refraction: 1.439
Molar Refractivity: 63.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.82
ACD/LogD (pH 5.5): 4.51
ACD/BCF (pH 5.5): 1585.96
ACD/KOC (pH 5.5): 6797.77
ACD/LogD (pH 7.4): 4.51
ACD/BCF (pH 7.4): 1585.96
ACD/KOC (pH 7.4): 6797.77
Polar Surface Area: 26 Å2
Polarizability: 25.2±0.5 10-24cm3
Surface Tension: 28.1±3.0 dyne/cm
Molar Volume: 241.9±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) =  5.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  248.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  3.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0293  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.57
       log Kow used: 5.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.927 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.62E-003  atm-m3/mole
   Group Method:   1.41E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.214E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.13  (KowWin est)
  Log Kaw used:  -0.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.100
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8206
   Biowin2 (Non-Linear Model)     :   0.9833
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8701  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7703  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6836
   Biowin6 (MITI Non-Linear Model):   0.8076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6123
 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):  3.81 Pa (0.0286 mm Hg)
  Log Koa (Koawin est  ): 6.100
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.87E-007 
       Octanol/air (Koa) model:  3.09E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.84E-005 
       Mackay model           :  6.29E-005 
       Octanol/air (Koa) model:  2.47E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.3212 E-12 cm3/molecule-sec
      Half-Life =     0.172 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.060 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 4.57E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1168
      Log Koc:  3.067 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.656E-002  L/mol-sec
  Kb Half-Life at pH 8:      92.679  days   
  Kb Half-Life at pH 7:       2.537  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.250 (BCF = 1780)
       log Kow used: 5.13 (estimated)

 Volatilization from Water:
    Henry LC:  0.00141 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.092  hours
    Half-Life from Model Lake :        145  hours   (6.042 days)

 Removal In Wastewater Treatment:
    Total removal:              83.87  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    76.66  percent
    Total to Air:                6.58  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.435           3.49         1000       
   Water     12.6            360          1000       
   Soil      68              720          1000       
   Sediment  19              3.24e+003    0          
     Persistence Time: 507 hr




                    

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