ChemSpider 2D Image | EPI-001 | C21H27ClO5

EPI-001

  • Molecular FormulaC21H27ClO5
  • Average mass394.889 Da
  • Monoisotopic mass394.154694 Da
  • ChemSpider ID3378517

More details:






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

1,2-Propanediol, 3-[4-[1-[4-(3-chloro-2-hydroxypropoxy)phenyl]-1-methylethyl]phenoxy]- [ACD/Index Name]
3-(4-{2-[4-(3-Chlor-2-hydroxypropoxy)phenyl]-2-propanyl}phenoxy)-1,2-propandiol [German] [ACD/IUPAC Name]
3-(4-{2-[4-(3-Chloro-2-hydroxypropoxy)phenyl]-2-propanyl}phenoxy)-1,2-propanediol [ACD/IUPAC Name]
3-(4-{2-[4-(3-Chloro-2-hydroxypropoxy)phényl]-2-propanyl}phénoxy)-1,2-propanediol [French] [ACD/IUPAC Name]
Bisphenol A (3-chloro-2-hydroxypropyl) (2,3-dihydroxypropyl) ether
EPI-001 [Wiki]
ralaniten [INN]
11927168
1203490-23-6 [RN]
2-[4-(3-Chloro-2-hydroxypropyloxy)phenyl]-2-[4-(2,3-dihydroxypropyloxy)phenyl]propane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

92427_FLUKA [DBID]
  • Miscellaneous
    • Chemical Class:

      The (3-chloro-2-hydroxypropyl) (2,3-dihydroxypropyl) diether of bisphenol A; a small molecule that inhibits transactivation of the AR amino-terminal domain (NTD). ChEBI CHEBI:59642

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

Density: 1.2±0.1 g/cm3
Boiling Point: 601.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.1±3.0 kJ/mol
Flash Point: 317.2±31.5 °C
Index of Refraction: 1.571
Molar Refractivity: 105.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.98
ACD/LogD (pH 5.5): 2.90
ACD/BCF (pH 5.5): 94.99
ACD/KOC (pH 5.5): 906.20
ACD/LogD (pH 7.4): 2.90
ACD/BCF (pH 7.4): 94.99
ACD/KOC (pH 7.4): 906.20
Polar Surface Area: 79 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 47.9±3.0 dyne/cm
Molar Volume: 321.4±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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-014  (Modified Grain method)
    Subcooled liquid VP: 2.37E-012 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):  5.538
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.65 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.576E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -11.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.440
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0042
   Biowin2 (Non-Linear Model)     :   0.8423
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3049  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5665  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6428
   Biowin6 (MITI Non-Linear Model):   0.2812
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0912
 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):  3.16E-010 Pa (2.37E-012 mm Hg)
  Log Koa (Koawin est  ): 14.440
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.49E+003 
       Octanol/air (Koa) model:  67.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.1021 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.526 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1372
      Log Koc:  3.137 

 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 = 1.151 (BCF = 14.17)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.364E+009  hours   (3.068E+008 days)
    Half-Life from Model Lake : 8.033E+010  hours   (3.347E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               8.47  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  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       0.095           3.05         1000       
   Water     16.7            900          1000       
   Soil      82.5            1.8e+003     1000       
   Sediment  0.674           8.1e+003     0          
     Persistence Time: 1.19e+003 hr




                    

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