ChemSpider 2D Image | Rhodinyl formate | C11H20O2

Rhodinyl formate

  • Molecular FormulaC11H20O2
  • Average mass184.275 Da
  • Monoisotopic mass184.146332 Da
  • ChemSpider ID55044

More details:






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

205-456-6 [EINECS]
3,7-Dimethyl-7-octen-1-yl formate [ACD/IUPAC Name]
3,7-Dimethyl-7-octen-1-ylformiat [German] [ACD/IUPAC Name]
7-Octen-1-ol, 3,7-dimethyl-, formate [ACD/Index Name]
Formiate de 3,7-diméthyl-7-octén-1-yle [French] [ACD/IUPAC Name]
Rhodinyl formate
141-09-3 [RN]
3,7-Dimethyl-7-octen-1-yl methanoate
3,7-dimethyloct-7-en-1-yl formate
7-Octen-1-ol, 3,7-dimethyl-, 1-formate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

9BZN2JVQ2E [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 242.5±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.9±3.0 kJ/mol
Flash Point: 93.3±12.1 °C
Index of Refraction: 1.434
Molar Refractivity: 54.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 3.28
ACD/BCF (pH 5.5): 183.98
ACD/KOC (pH 5.5): 1454.56
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 183.98
ACD/KOC (pH 7.4): 1454.56
Polar Surface Area: 26 Å2
Polarizability: 21.6±0.5 10-24cm3
Surface Tension: 28.0±3.0 dyne/cm
Molar Volume: 209.1±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) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  213.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -10.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.183  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  16.8
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.593 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-003  atm-m3/mole
   Group Method:   1.73E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.641E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  -0.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.047
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8340
   Biowin2 (Non-Linear Model)     :   0.9887
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9321  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8108  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7172
   Biowin6 (MITI Non-Linear Model):   0.8576
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6658
 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):  22.5 Pa (0.169 mm Hg)
  Log Koa (Koawin est  ): 5.047
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.33E-007 
       Octanol/air (Koa) model:  2.74E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.81E-006 
       Mackay model           :  1.07E-005 
       Octanol/air (Koa) model:  2.19E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.8644 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.075 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): 7.73E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  390.9
      Log Koc:  2.592 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.258E+001  L/mol-sec
  Kb Half-Life at pH 8:      15.304  hours  
  Kb Half-Life at pH 7:       6.376  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.451 (BCF = 282.4)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  0.00173 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.845  hours
    Half-Life from Model Lake :      133.9  hours   (5.581 days)

 Removal In Wastewater Treatment:
    Total removal:              57.63  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    28.85  percent
    Total to Air:               28.53  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.59            3.51         1000       
   Water     16.1            360          1000       
   Soil      80.8            720          1000       
   Sediment  2.5             3.24e+003    0          
     Persistence Time: 403 hr




                    

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