ChemSpider 2D Image | terameprocol | C22H30O4

terameprocol

  • Molecular FormulaC22H30O4
  • Average mass358.471 Da
  • Monoisotopic mass358.214417 Da
  • ChemSpider ID418597

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

2,3-Dimethyl-1,4-bis-(3,4-dimethoxyphenyl)butane
24150-24-1 [RN]
4-[(2R,3S)-4-(3,4-Dimethoxyphenyl)-2,3-dimethylbutyl]-1,2-dimethoxybenzene [ACD/IUPAC Name]
4-[(2R,3S)-4-(3,4-Diméthoxyphényl)-2,3-diméthylbutyl]-1,2-diméthoxybenzène [French] [ACD/IUPAC Name]
4-[(2R,3S)-4-(3,4-Dimethoxyphenyl)-2,3-dimethylbutyl]-1,2-dimethoxybenzol [German] [ACD/IUPAC Name]
53YET703F2
Benzene, 4-[(2R,3S)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-1,2-dimethoxy- [ACD/Index Name]
M4N
MFCD11113155
rel-4-[(2R,3S)-4-(3,4-Dimethoxyphenyl)-2,3-dimethylbutyl]-1,2-dimethoxybenzene
More...

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

8860 [DBID]
EM-1421 [DBID]
AIDS087933 [DBID]
AIDS-087933 [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: 458.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.1±3.0 kJ/mol
Flash Point: 108.8±34.2 °C
Index of Refraction: 1.522
Molar Refractivity: 105.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.86
ACD/LogD (pH 5.5): 4.87
ACD/BCF (pH 5.5): 2942.47
ACD/KOC (pH 5.5): 10580.32
ACD/LogD (pH 7.4): 4.87
ACD/BCF (pH 7.4): 2942.47
ACD/KOC (pH 7.4): 10580.32
Polar Surface Area: 37 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 34.3±3.0 dyne/cm
Molar Volume: 345.7±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) =  5.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-007  (Modified Grain method)
    Subcooled liquid VP: 2.57E-006 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):  0.05594
       log Kow used: 5.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0019141 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.42E-008  atm-m3/mole
   Group Method:   4.66E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.003E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.85  (KowWin est)
  Log Kaw used:  -6.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.855
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2139
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0248  (months      )
   Biowin4 (Primary Survey Model) :   3.5020  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2656
   Biowin6 (MITI Non-Linear Model):   0.1049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0771
 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):  0.000343 Pa (2.57E-006 mm Hg)
  Log Koa (Koawin est  ): 11.855
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00875 
       Octanol/air (Koa) model:  0.176 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.24 
       Mackay model           :  0.412 
       Octanol/air (Koa) model:  0.934 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.2628 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.231 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.326 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.81E+005
      Log Koc:  5.992 

 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 = 3.802 (BCF = 6337)
       log Kow used: 5.85 (estimated)

 Volatilization from Water:
    Henry LC:  0.000466 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      4.311  hours
    Half-Life from Model Lake :      205.8  hours   (8.574 days)

 Removal In Wastewater Treatment:
    Total removal:              91.51  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.18  percent
    Total to Air:                0.57  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0493          2.46         1000       
   Water     3.04            1.44e+003    1000       
   Soil      48.8            2.88e+003    1000       
   Sediment  48.1            1.3e+004     0          
     Persistence Time: 2.93e+003 hr

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