ChemSpider 2D Image | rhodinyl isobutyrate | C14H26O2

rhodinyl isobutyrate

  • Molecular FormulaC14H26O2
  • Average mass226.355 Da
  • Monoisotopic mass226.193283 Da
  • ChemSpider ID55039

More details:

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

(±)-rhodinyl isobutyrate
138-23-8 [RN]
205-318-5 [EINECS]
2-Méthylpropanoate de 3,7-diméthyl-7-octén-1-yle [French] [ACD/IUPAC Name]
3,7-Dimethyl-7-octen-1-yl 2-methylpropanoate [ACD/IUPAC Name]
3,7-Dimethyl-7-octen-1-yl-2-methylpropanoat [German] [ACD/IUPAC Name]
3,7-Dimethyloct-7-en-1-yl 2-methylpropanoate
Propanoic acid, 2-methyl-, 3,7-dimethyl-7-octen-1-yl ester [ACD/Index Name]
rhodinyl isobutyrate
RHODINYL ISOBUTYRATE, (±)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MPU705W90M [DBID]
UNII:MPU705W90M [DBID]
1161A82373 [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: 287.9±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.7±3.0 kJ/mol
Flash Point: 88.4±19.9 °C
Index of Refraction: 1.440
Molar Refractivity: 68.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.16
ACD/LogD (pH 5.5): 4.67
ACD/BCF (pH 5.5): 2086.05
ACD/KOC (pH 5.5): 8271.21
ACD/LogD (pH 7.4): 4.67
ACD/BCF (pH 7.4): 2086.05
ACD/KOC (pH 7.4): 8271.21
Polar Surface Area: 26 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 27.7±3.0 dyne/cm
Molar Volume: 258.8±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) =  5.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  255.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  3.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0203  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.582
       log Kow used: 5.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0374 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.48E-003  atm-m3/mole
   Group Method:   3.08E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.039E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.55  (KowWin est)
  Log Kaw used:  -0.847  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.397
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8140
   Biowin2 (Non-Linear Model)     :   0.9796
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8391  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7501  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5422
   Biowin6 (MITI Non-Linear Model):   0.6271
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3408
 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):  2.67 Pa (0.02 mm Hg)
  Log Koa (Koawin est  ): 6.397
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13E-006 
       Octanol/air (Koa) model:  6.12E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.06E-005 
       Mackay model           :  9E-005 
       Octanol/air (Koa) model:  4.9E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.8003 E-12 cm3/molecule-sec
      Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.044 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): 6.53E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1843
      Log Koc:  3.265 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.709E-002  L/mol-sec
  Kb Half-Life at pH 8:     216.263  days   
  Kb Half-Life at pH 7:       5.921  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.572 (BCF = 3732)
       log Kow used: 5.55 (estimated)

 Volatilization from Water:
    Henry LC:  0.00308 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.821  hours
    Half-Life from Model Lake :        146  hours   (6.084 days)

 Removal In Wastewater Treatment:
    Total removal:              90.30  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    83.98  percent
    Total to Air:                5.64  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.346           3.47         1000       
   Water     9.68            360          1000       
   Soil      56.2            720          1000       
   Sediment  33.7            3.24e+003    0          
     Persistence Time: 613 hr

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