InChI=1/C23H21ClO3/c1-25-19-10-4-16(5-11-19)22(17-6-12-20(26-2)13-7-17)23(24)18-8-14-21(27-3)15-9-18/h4-15H,1-3H3

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Search term: BFPSDSIWYFKGBC
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Inherent Properties, Identifiers and References

ChemSpider ID:	10815
Empirical Formula:	C₂₃H₂₁ClO₃
Molecular Weight:	380.864
Nominal Mass:	380 Da
Average Mass:	380.864 Da
Monoisotopic Mass:	380.117922 Da

Systematic Name:

1,1',1''-(2-chloroethene-1,1,2-triyl)tris(4-methoxybenzene)

SMILES:

Cl/C(c1ccc(OC)cc1)=C(/c2ccc(OC)cc2)c3ccc(OC)cc3 Copy

InChI:

InChI=1/C23H21ClO3/c1-25-19-10-4-16(5-11-19)22(17-6-12-20(26-2)13-7-17)23(24)18-8-14-21(27-3)15-9-18/h4-15H,1-3H3 Copy

InChIKey:

BFPSDSIWYFKGBC-UHFFFAOYAB

Std. InChI:

InChI=1S/C23H21ClO3/c1-25-19-10-4-16(5-11-19)22(17-6-12-20(26-2)13-7-17)23(24)18-8-14-21(27-3)15-9-18/h4-15H,1-3H3 Copy

Std. InChIKey:

BFPSDSIWYFKGBC-UHFFFAOYSA-N

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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

1,1',1''-(1-Chloro-1-ethenyl-2-ylidene)tris[4-methoxybenzene]

1,1',1''-(2-Chloro-1,1,2-ethenetriyl)tris(4-methoxybenzene)

1,1',1''-(2-Chloroethene-1,1,2-triyl)tris(4-methoxybenzene)

benzene, 1,1',1''-(2-chloro-2-ethenyl-1-ylidene)tris[4-methoxy-

Chlorotrianisestrol

Chlorotrianisene [BAN:INN]

Trianisestrol

1,1',1''-(1-Chloro-1-ethenyl-2-ylidene)-tris(4-methoxybenzene)

1,1',1''-(2-chloroethene-1,1,2-triyl)tris[4-(methyloxy)benzene]

1891845 [Beilstein]

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

BRN 1891845

C7128_SIGMA

CCRIS 4769

D00269

HSDB 3302

KBio2_000596

KBio2_003164

KBio2_005732

KBio3_001225

KBioGR_001568

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Predicted Properties

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

ACD/LogP:	6.99	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	6.98	ACD/LogD (pH 7.4):	6.98
ACD/BCF (pH 5.5):	119772.66	ACD/BCF (pH 7.4):	119772.66
ACD/KOC (pH 5.5):	150198.89	ACD/KOC (pH 7.4):	150198.89
#H bond acceptors:	3	#H bond donors:	0
#Freely Rotating Bonds:	6	Polar Surface Area:	27.69 Å²
Index of Refraction:	1.591	Molar Refractivity:	110.21 cm³
Molar Volume:	325.8 cm³	Polarizability:	43.69 10^-24cm³
Surface Tension:	41.1 dyne/cm	Density:	1.168 g/cm³
Flash Point:	164.1 °C	Enthalpy of Vaporization:	75.61 kJ/mol
Boiling Point:	514.2 °C at 760 mmHg	Vapour Pressure:	3.57E-10 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.91E-008  (Modified Grain method)
    MP  (exp database):  115 deg C
    Subcooled liquid VP: 2.25E-007 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):  0.01956
       log Kow used: 6.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0028146 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.25E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.456E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.22  (KowWin est)
  Log Kaw used:  -7.472  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.692
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8506
   Biowin2 (Non-Linear Model)     :   0.9236
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0099  (months      )
   Biowin4 (Primary Survey Model) :   3.4290  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2657
   Biowin6 (MITI Non-Linear Model):   0.0256
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0284
 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):  3E-005 Pa (2.25E-007 mm Hg)
  Log Koa (Koawin est  ): 13.692
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.1 
       Octanol/air (Koa) model:  12.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.783 
       Mackay model           :  0.889 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.2403 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.488 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.243202 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.162 Min
   Fraction sorbed to airborne particulates (phi): 0.836 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.149E+006
      Log Koc:  6.332 

 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 = 4.090 (BCF = 1.231e+004)
       log Kow used: 6.22 (estimated)

 Volatilization from Water:
    Henry LC:  8.25E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.385E+006  hours   (5.771E+004 days)
    Half-Life from Model Lake : 1.511E+007  hours   (6.296E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.90  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.12  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       0.00241         0.524        1000       
   Water     2.14            1.44e+003    1000       
   Soil      42.3            2.88e+003    1000       
   Sediment  55.6            1.3e+004     0          
     Persistence Time: 4.84e+003 hr

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