ChemSpider 2D Image | [(1S,2R,3R,4S)-1,3,5,5-Tetramethoxy-2,4-dimethylpentyl]benzene | C17H28O4

[(1S,2R,3R,4S)-1,3,5,5-Tetramethoxy-2,4-dimethylpentyl]benzene

  • Molecular FormulaC17H28O4
  • Average mass296.402 Da
  • Monoisotopic mass296.198761 Da
  • ChemSpider ID5068600
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

[(1S,2R,3R,4S)-1,3,5,5-Tetramethoxy-2,4-dimethylpentyl]benzene [ACD/IUPAC Name]
[(1S,2R,3R,4S)-1,3,5,5-Tétraméthoxy-2,4-diméthylpentyl]benzène [French] [ACD/IUPAC Name]
[(1S,2R,3R,4S)-1,3,5,5-Tetramethoxy-2,4-dimethylpentyl]benzol [German] [ACD/IUPAC Name]
CMLDBU00002633

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

CMLD2_000302 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 355.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 57.7±3.0 kJ/mol
Flash Point: 51.6±37.1 °C
Index of Refraction: 1.477
Molar Refractivity: 84.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.23
ACD/LogD (pH 5.5): 3.26
ACD/BCF (pH 5.5): 177.15
ACD/KOC (pH 5.5): 1415.72
ACD/LogD (pH 7.4): 3.26
ACD/BCF (pH 7.4): 177.15
ACD/KOC (pH 7.4): 1415.72
Polar Surface Area: 37 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 31.8±3.0 dyne/cm
Molar Volume: 298.5±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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000213  (Modified Grain method)
    Subcooled liquid VP: 0.000478 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):  83.74
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1924.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.06E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.920E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -6.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.463
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6549
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5315  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3860  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3327
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5596
 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):  0.0637 Pa (0.000478 mm Hg)
  Log Koa (Koawin est  ): 9.463
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.71E-005 
       Octanol/air (Koa) model:  0.000713 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0017 
       Mackay model           :  0.00375 
       Octanol/air (Koa) model:  0.054 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.3419 E-12 cm3/molecule-sec
      Half-Life =     0.193 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.319 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00272 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.272 (BCF = 18.71)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  3.06E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.294E+005  hours   (1.373E+004 days)
    Half-Life from Model Lake : 3.594E+006  hours   (1.497E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  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       0.0224          4.64         1000       
   Water     16.2            900          1000       
   Soil      83.6            1.8e+003     1000       
   Sediment  0.148           8.1e+003     0          
     Persistence Time: 1.55e+003 hr




                    

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