|
1 hit(s) found in 0.25 seconds
Search term: CKIPPJHUIHDREQ-TUJAQXOJBT
Found by InChIKey (full match)
Please
login
to be able to add spectra, identifiers, links and publications.
|
|
|
ChemSpider ID: |
570895
|
|
Empirical Formula: |
C11H20O10
|
|
Molecular Weight: |
312.2705
|
|
Nominal Mass: |
312
Da
|
|
Average Mass: |
312.2705
Da
|
|
Monoisotopic Mass: |
312.105647
Da
|
|
|
|
Systematic Name: |
(3R,4S,5S,6R)-6-(hydroxymethyl)-4-[(2R,3R,4S,5S)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2,3,5-triol
|
|
SMILES: |
O[C@H]2[C@@H](O[C@H]1[C@@H](O)[C@H](OC(O)[C@@H]1O)CO)OC[C@H](O)[C@@H]2O
|
|
InChI: |
InChI=1/C11H20O10/c12-1-4-6(15)9(8(17)10(18)20-4)21-11-7(16)5(14)3(13)2-19-11/h3-18H,1-2H2/t3-,4+,5-,6-,7+,8+,9-,10?,11+/m0/s1
|
|
InChIKey: |
CKIPPJHUIHDREQ-TUJAQXOJBT
|
|
Std. InChI: |
InChI=1S/C11H20O10/c12-1-4-6(15)9(8(17)10(18)20-4)21-11-7(16)5(14)3(13)2-19-11/h3-18H,1-2H2/t3-,4+,5-,6-,7+,8+,9-,10?,11+/m0/s1
|
|
Std. InChIKey: |
CKIPPJHUIHDREQ-TUJAQXOJSA-N
|
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
|
ACD/LogP: |
|
# of Rule of 5 Violations: |
2
|
|
ACD/LogD (pH 5.5): |
|
ACD/LogD (pH 7.4): |
|
|
ACD/BCF (pH 5.5): |
1
|
ACD/BCF (pH 7.4): |
1
|
|
ACD/KOC (pH 5.5): |
1
|
ACD/KOC (pH 7.4): |
1
|
|
#H bond acceptors: |
10
|
#H bond donors: |
7
|
|
#Freely Rotating Bonds: |
10
|
Polar Surface Area: |
92.3
Å2
|
|
Index of Refraction: |
1.64
|
Molar Refractivity: |
64.66
cm3
|
|
Molar Volume: |
179.4
cm3
|
Polarizability: |
25.63
10-24cm3
|
|
Surface Tension: |
104.2
dyne/cm
|
Density: |
1.74
g/cm3
|
|
Flash Point: |
339.1
°C
|
Enthalpy of Vaporization: |
107.83
kJ/mol
|
|
Boiling Point: |
637.1
°C at 760 mmHg
|
Vapour Pressure: |
6.55E-19
mmHg at 25°C
|
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = -5.31
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 539.97 (Adapted Stein & Brown method)
Melting Pt (deg C): 231.27 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.53E-015 (Modified Grain method)
Subcooled liquid VP: 9.15E-013 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): 1e+006
log Kow used: -5.31 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 9.20E-021 atm-m3/mole
Group Method: 3.70E-040 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 2.272E-021 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -5.31 (KowWin est)
Log Kaw used: -18.425 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.115
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6679
Biowin2 (Non-Linear Model) : 0.0201
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.6029 (days-weeks )
Biowin4 (Primary Survey Model) : 4.2741 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0966
Biowin6 (MITI Non-Linear Model): 0.4302
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.2547
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.22E-010 Pa (9.15E-013 mm Hg)
Log Koa (Koawin est ): 13.115
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.46E+004
Octanol/air (Koa) model: 3.2
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.996
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 158.8578 E-12 cm3/molecule-sec
Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.808 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 : 10
Log Koc: 1.000
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 = 0.500 (BCF = 3.162)
log Kow used: -5.31 (estimated)
Volatilization from Water:
Henry LC: 9.2E-021 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.125E+017 hours (4.686E+015 days)
Half-Life from Model Lake : 1.227E+018 hours (5.112E+016 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 4.81e-007 1.62 1000
Water 34.5 208 1000
Soil 65.5 416 1000
Sediment 0.0596 1.87e+003 0
Persistence Time: 387 hr
|
|