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1 hit(s) found in 0.08 seconds
Search term: VQHGRIUWSVCJPX-HSZAMCLRBV
Found by InChIKey (full match)
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ChemSpider ID: |
570990
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Empirical Formula: |
C29H32O6
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Molecular Weight: |
476.5608
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Nominal Mass: |
476
Da
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Average Mass: |
476.5608
Da
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Monoisotopic Mass: |
476.219889
Da
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Systematic Name: |
[(8R,9S,13S,14S,16R,17R)-16,17-diacetoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
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SMILES: |
O=C(Oc1cc3c(cc1)[C@H]2CC[C@@]4([C@@H](OC(=O)C)[C@H](OC(=O)C)C[C@H]4[C@@H]2CC3)C)c5ccccc5
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InChI: |
InChI=1/C29H32O6/c1-17(30)33-26-16-25-24-11-9-20-15-21(35-28(32)19-7-5-4-6-8-19)10-12-22(20)23(24)13-14-29(25,3)27(26)34-18(2)31/h4-8,10,12,15,23-27H,9,11,13-14,16H2,1-3H3/t23-,24-,25+,26-,27+,29+/m1/s1
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InChIKey: |
VQHGRIUWSVCJPX-HSZAMCLRBV
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Std. InChI: |
InChI=1S/C29H32O6/c1-17(30)33-26-16-25-24-11-9-20-15-21(35-28(32)19-7-5-4-6-8-19)10-12-22(20)23(24)13-14-29(25,3)27(26)34-18(2)31/h4-8,10,12,15,23-27H,9,11,13-14,16H2,1-3H3/t23-,24-,25+,26-,27+,29+/m1/s1
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Std. InChIKey: |
VQHGRIUWSVCJPX-HSZAMCLRSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
Estriol 3-benzoate 16,17-diacetate
2508-47-6
[RN]
Holin
Holin (TN)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
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ACD/LogP: |
6.46
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# of Rule of 5 Violations: |
1
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ACD/LogD (pH 5.5): |
6.46
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ACD/LogD (pH 7.4): |
6.46
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ACD/BCF (pH 5.5): |
47812.09
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ACD/BCF (pH 7.4): |
47812.09
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ACD/KOC (pH 5.5): |
77838.65
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ACD/KOC (pH 7.4): |
77838.65
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#H bond acceptors: |
6
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#H bond donors: |
0
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#Freely Rotating Bonds: |
7
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Polar Surface Area: |
78.9
Å2
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Index of Refraction: |
1.594
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Molar Refractivity: |
129.51
cm3
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Molar Volume: |
381.5
cm3
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Polarizability: |
51.34
10-24cm3
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Surface Tension: |
52.9
dyne/cm
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Density: |
1.24
g/cm3
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Flash Point: |
245.7
°C
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Enthalpy of Vaporization: |
86.62
kJ/mol
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Boiling Point: |
578.9
°C at 760 mmHg
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Vapour Pressure: |
2.14E-13
mmHg at 25°C
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Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 5.95
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 521.49 (Adapted Stein & Brown method)
Melting Pt (deg C): 207.92 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.98E-011 (Modified Grain method)
Subcooled liquid VP: 7.82E-009 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): 0.008424
log Kow used: 5.95 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0012438 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.29E-010 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 6.685E-009 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.95 (KowWin est)
Log Kaw used: -8.278 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.228
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0967
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2268 (months )
Biowin4 (Primary Survey Model) : 3.5614 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5234
Biowin6 (MITI Non-Linear Model): 0.1290
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2920
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): 1.04E-006 Pa (7.82E-009 mm Hg)
Log Koa (Koawin est ): 14.228
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.88
Octanol/air (Koa) model: 41.5
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.99
Mackay model : 0.996
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 29.2010 E-12 cm3/molecule-sec
Half-Life = 0.366 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.395 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 8.241E+006
Log Koc: 6.916
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 3.785E-001 L/mol-sec
Kb Half-Life at pH 8: 21.192 days
Kb Half-Life at pH 7: 211.919 days
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 3.880 (BCF = 7578)
log Kow used: 5.95 (estimated)
Volatilization from Water:
Henry LC: 1.29E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.908E+006 hours (4.128E+005 days)
Half-Life from Model Lake : 1.081E+008 hours (4.504E+006 days)
Removal In Wastewater Treatment:
Total removal: 91.93 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 91.16 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 0.0303 8.79 1000
Water 2.72 1.44e+003 1000
Soil 47.2 2.88e+003 1000
Sediment 50.1 1.3e+004 0
Persistence Time: 4.6e+003 hr
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