InChI=1/C25H28O3/c1-25-14-13-20-19-10-8-18(28-24(27)16-5-3-2-4-6-16)15-17(19)7-9-21(20)22(25)11-12-23(25)26/h2-6,8,10,15,20-23,26H,7,9,11-14H2,1H3/t20-,21-,22+,23+,25+/m1/s1

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Search term: UYIFTLBWAOGQBI-BZDYCCQFBH
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Inherent Properties, Identifiers and References

ChemSpider ID:	193412
Empirical Formula:	C₂₅H₂₈O₃
Molecular Weight:	376.488
Nominal Mass:	376 Da
Average Mass:	376.488 Da
Monoisotopic Mass:	376.203845 Da

Systematic Name:

(17beta)-17-hydroxyestra-1,3,5(10)-trien-3-yl benzoate

SMILES:

O=C(Oc1cc3c(cc1)[C@H]2CC[C@@]4([C@@H](O)CC[C@H]4[C@@H]2CC3)C)c5ccccc5 Copy

InChI:

InChI=1/C25H28O3/c1-25-14-13-20-19-10-8-18(28-24(27)16-5-3-2-4-6-16)15-17(19)7-9-21(20)22(25)11-12-23(25)26/h2-6,8,10,15,20-23,26H,7,9,11-14H2,1H3/t20-,21-,22+,23+,25+/m1/s1 Copy

InChIKey:

UYIFTLBWAOGQBI-BZDYCCQFBH

Std. InChI:

InChI=1S/C25H28O3/c1-25-14-13-20-19-10-8-18(28-24(27)16-5-3-2-4-6-16)15-17(19)7-9-21(20)22(25)11-12-23(25)26/h2-6,8,10,15,20-23,26H,7,9,11-14H2,1H3/t20-,21-,22+,23+,25+/m1/s1 Copy

Std. InChIKey:

UYIFTLBWAOGQBI-BZDYCCQFSA-N

Patents

Articles

Identifiers

Names and Synonyms
Database ID(s)

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

(17b)-Estra-1,3,5(10)-triene-3,17-diol 3-Benzoate

(17beta)-17-Hydroxyestra-1(10),2,4-trien-3-yl benzoate

(17beta)-17-Hydroxyestra-1,3,5(10)-trien-3-yl benzoate

.beta.-Estradiol 3-benzoate

200-043-7 [EINECS/ELINCS]

Agofollin

Benzogynestryl

b-Estradiol 3-Benzoate

Diffolisterol

estra-1(10),2,4-triene-3,17-diol, 3-benzoate, (17beta)-

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Edit

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

46552_RIEDEL

AI3-52465

BRN 3107526

CCRIS 281

D01953

E8515_SIGMA

MLS000028477

NSC 9566

NSC9566

SMR000058343

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Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	6.24	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	3	#H bond donors:	1
#Freely Rotating Bonds:	4	Polar Surface Area:	35.53 Å²
Index of Refraction:	1.604	Molar Refractivity:	109.26 cm³
Molar Volume:	317.6 cm³	Polarizability:	43.31 10^-24cm³
Surface Tension:	48.4 dyne/cm	Density:	1.185 g/cm³
Flash Point:	212 °C	Enthalpy of Vaporization:	84.91 kJ/mol
Boiling Point:	531.2 °C at 760 mmHg	Vapour Pressure:	4.08E-12 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-011  (Modified Grain method)
    MP  (exp database):  196 deg C
    Subcooled liquid VP: 6.34E-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):  0.2919
       log Kow used: 5.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0461 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.33E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.714E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.47  (KowWin est)
  Log Kaw used:  -7.468  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.938
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9547
   Biowin2 (Non-Linear Model)     :   0.9835
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3275  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3773  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3012
   Biowin6 (MITI Non-Linear Model):   0.0703
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5032
 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):  8.45E-008 Pa (6.34E-010 mm Hg)
  Log Koa (Koawin est  ): 12.938
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  35.5 
       Octanol/air (Koa) model:  2.13 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.7245 E-12 cm3/molecule-sec
      Half-Life =     0.348 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.178 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.012E+005
      Log Koc:  5.005 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.876E-001  L/mol-sec
  Kb Half-Life at pH 8:      42.764  days   
  Kb Half-Life at pH 7:       1.171  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.516 (BCF = 3279)
       log Kow used: 5.47 (estimated)

 Volatilization from Water:
    Henry LC:  8.33E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.364E+006  hours   (5.683E+004 days)
    Half-Life from Model Lake : 1.488E+007  hours   (6.199E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              87.89  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.15  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       0.129           8.35         1000       
   Water     6.88            900          1000       
   Soil      51.5            1.8e+003     1000       
   Sediment  41.5            8.1e+003     0          
     Persistence Time: 2.07e+003 hr

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