InChI=1/C17H34O2/c1-4-5-6-7-8-9-10-11-12-13-14-19-17(18)15-16(2)3/h16H,4-15H2,1-3H3

Inherent Properties, Identifiers and References

ChemSpider ID:	213185
Empirical Formula:	C₁₇H₃₄O₂
Molecular Weight:	270.4507
Nominal Mass:	270 Da
Average Mass:	270.4507 Da
Monoisotopic Mass:	270.25588 Da

Systematic Name:

dodecyl 3-methylbutanoate

SMILES:

O=C(OCCCCCCCCCCCC)CC(C)C Copy

InChI:

InChI=1/C17H34O2/c1-4-5-6-7-8-9-10-11-12-13-14-19-17(18)15-16(2)3/h16H,4-15H2,1-3H3 Copy

InChIKey:

DEHIFZZMFPRYNH-UHFFFAOYAL

Std. InChI:

InChI=1S/C17H34O2/c1-4-5-6-7-8-9-10-11-12-13-14-19-17(18)15-16(2)3/h16H,4-15H2,1-3H3 Copy

Std. InChIKey:

DEHIFZZMFPRYNH-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

ACD/Labs
EPI Summary
NMRShiftDB

ACD/LogP:	7.43	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	2	#H bond donors:	0
#Freely Rotating Bonds:	14	Polar Surface Area:	26.3 Å²
Index of Refraction:	1.44	Molar Refractivity:	82.54 cm³
Molar Volume:	313 cm³	Polarizability:	32.72 10^-24cm³
Surface Tension:	29.6 dyne/cm	Density:	0.864 g/cm³
Flash Point:	144.1 °C	Enthalpy of Vaporization:	55.28 kJ/mol
Boiling Point:	311.8 °C at 760 mmHg	Vapour Pressure:	0.000549 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  7.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  44.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00054  (Modified Grain method)
    Subcooled liquid VP: 0.000812 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):  0.01354
       log Kow used: 7.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.020917 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.26E-003  atm-m3/mole
   Group Method:   1.69E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.419E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.17  (KowWin est)
  Log Kaw used:  -0.422  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.592
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9014
   Biowin2 (Non-Linear Model)     :   0.9939
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0400  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9556  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7948
   Biowin6 (MITI Non-Linear Model):   0.9069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5975
 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):  0.108 Pa (0.000812 mm Hg)
  Log Koa (Koawin est  ): 7.592
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.77E-005 
       Octanol/air (Koa) model:  9.59E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.001 
       Mackay model           :  0.00221 
       Octanol/air (Koa) model:  0.000767 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.9485 E-12 cm3/molecule-sec
      Half-Life =     0.564 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.774 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00161 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.539E+004
      Log Koc:  4.187 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.369E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.448  years  
  Kb Half-Life at pH 7:      34.482  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.070 (BCF = 1176)
       log Kow used: 7.18 (estimated)

 Volatilization from Water:
    Henry LC:  0.0169 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.735  hours
    Half-Life from Model Lake :      156.8  hours   (6.534 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.43  percent
    Total to Air:                0.84  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.475           13.5         1000       
   Water     4.01            360          1000       
   Soil      29.2            720          1000       
   Sediment  66.3            3.24e+003    0          
     Persistence Time: 1.18e+003 hr

SimBioSys LASSO