ChemSpider 2D Image | METHYLBUTYLPHENYL DECYLOXYBENZOATE, (2S)- | C28H40O3

METHYLBUTYLPHENYL DECYLOXYBENZOATE, (2S)-

  • Molecular FormulaC28H40O3
  • Average mass424.615 Da
  • Monoisotopic mass424.297760 Da
  • ChemSpider ID100537

More details:

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

100545-64-0 [RN]
4-(2-Methylbutyl)phenyl 4-(decyloxy)benzoate [ACD/IUPAC Name]
4-(2-Methylbutyl)phenyl-4-(decyloxy)benzoat [German] [ACD/IUPAC Name]
4-(Décyloxy)benzoate de 4-(2-méthylbutyl)phényle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(decyloxy)-, 4-(2-methylbutyl)phenyl ester [ACD/Index Name]
METHYLBUTYLPHENYL DECYLOXYBENZOATE, (2S)-
151126-81-7 [RN]
6271-01-8 [RN]
69777-63-5 [RN]
98576-46-6 [RN]

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

U77C9F349O [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 534.7±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.1±3.0 kJ/mol
Flash Point: 232.8±22.8 °C
Index of Refraction: 1.518
Molar Refractivity: 129.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 10.94
ACD/LogD (pH 5.5): 10.16
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 8046822.00
ACD/LogD (pH 7.4): 10.16
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 8046822.00
Polar Surface Area: 36 Å2
Polarizability: 51.4±0.5 10-24cm3
Surface Tension: 36.6±3.0 dyne/cm
Molar Volume: 428.1±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) =  9.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-009  (Modified Grain method)
    Subcooled liquid VP: 5.66E-008 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):  6.404e-006
       log Kow used: 9.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3846e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.33E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.510E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.98  (KowWin est)
  Log Kaw used:  -2.866  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.846
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0146
   Biowin2 (Non-Linear Model)     :   0.9968
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5664  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7417  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4426
   Biowin6 (MITI Non-Linear Model):   0.2944
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1617
 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):  7.55E-006 Pa (5.66E-008 mm Hg)
  Log Koa (Koawin est  ): 12.846
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.398 
       Octanol/air (Koa) model:  1.72 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.935 
       Mackay model           :  0.97 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.5519 E-12 cm3/molecule-sec
      Half-Life =     0.216 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.590 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.952 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.125E+006
      Log Koc:  6.710 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.562E-002  L/mol-sec
  Kb Half-Life at pH 8:     175.826  days   
  Kb Half-Life at pH 7:       4.814  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 9.98 (estimated)

 Volatilization from Water:
    Henry LC:  3.33E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      38.33  hours   (1.597 days)
    Half-Life from Model Lake :        591  hours   (24.62 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0593          5.18         1000       
   Water     1.84            900          1000       
   Soil      30.5            1.8e+003     1000       
   Sediment  67.6            8.1e+003     0          
     Persistence Time: 3.26e+003 hr

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