ChemSpider 2D Image | Surinamensin | C22H28O6

Surinamensin

  • Molecular FormulaC22H28O6
  • Average mass388.454 Da
  • Monoisotopic mass388.188599 Da
  • ChemSpider ID4445162

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(–)-Surinamensin
(1R,2R)-2-{2-Methoxy-4-[(1E)-1-propen-1-yl]phenoxy}-1-(3,4,5-trimethoxyphenyl)-1-propanol [German] [ACD/IUPAC Name]
(1R,2R)-2-{2-Methoxy-4-[(1E)-1-propen-1-yl]phenoxy}-1-(3,4,5-trimethoxyphenyl)-1-propanol [ACD/IUPAC Name]
(1R,2R)-2-{2-Méthoxy-4-[(1E)-1-propén-1-yl]phénoxy}-1-(3,4,5-triméthoxyphényl)-1-propanol [French] [ACD/IUPAC Name]
Benzenemethanol, 3,4,5-trimethoxy-α-[(1R)-1-[2-methoxy-4-[(1E)-1-propen-1-yl]phenoxy]ethyl]-, (αR)- [ACD/Index Name]
Surinamensin
68143-82-8 [RN]
Benzenemethanol, 3,4,5-trimethoxy-α-(1-(2-methoxy-4-(1-propenyl)phenoxy)ethyl)-, (R*,R*-(E))-

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

C10888 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 547.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 87.0±3.0 kJ/mol
Flash Point: 285.0±30.1 °C
Index of Refraction: 1.560
Molar Refractivity: 110.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.39
ACD/LogD (pH 5.5): 2.97
ACD/BCF (pH 5.5): 107.32
ACD/KOC (pH 5.5): 988.96
ACD/LogD (pH 7.4): 2.97
ACD/BCF (pH 7.4): 107.32
ACD/KOC (pH 7.4): 988.96
Polar Surface Area: 66 Å2
Polarizability: 43.9±0.5 10-24cm3
Surface Tension: 39.3±3.0 dyne/cm
Molar Volume: 342.8±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) =  3.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-011  (Modified Grain method)
    Subcooled liquid VP: 9.87E-010 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):  11.03
       log Kow used: 3.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.43465 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.507E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.54  (KowWin est)
  Log Kaw used:  -12.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.716
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3809
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2101  (months      )
   Biowin4 (Primary Survey Model) :   3.8023  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6893
   Biowin6 (MITI Non-Linear Model):   0.4665
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6245
 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):  1.32E-007 Pa (9.87E-010 mm Hg)
  Log Koa (Koawin est  ): 15.716
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  22.8 
       Octanol/air (Koa) model:  1.28E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 283.0692 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 290.6692 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   27.206 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   26.494 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   241.793 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   120.897 Min (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.677E+004
      Log Koc:  4.986 

 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 = 1.377 (BCF = 23.83)
       log Kow used: 3.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.079E+010  hours   (2.95E+009 days)
    Half-Life from Model Lake : 7.723E+011  hours   (3.218E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              13.97  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.78  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       9.06e-005       0.74         1000       
   Water     9.15            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.871           1.3e+004     0          
     Persistence Time: 2.83e+003 hr

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