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1 hit(s) found in 0.07 seconds
Search term: JDTUMPKOJBQPKX-GBNDHIKLBF
Found by InChIKey (full match)
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ChemSpider ID: |
144663
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Empirical Formula: |
C7H15O10P
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Molecular Weight: |
290.1618
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Nominal Mass: |
290
Da
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Average Mass: |
290.1618
Da
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Monoisotopic Mass: |
290.040283
Da
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Systematic Name: |
[(2R,3R,4R,5S)-2,3,4,5,7-pentahydroxy-6-oxo-heptyl] dihydrogen phosphate
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SMILES: |
O=P(O)(OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO)O
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InChI: |
InChI=1/C7H15O10P/c8-1-3(9)5(11)7(13)6(12)4(10)2-17-18(14,15)16/h4-8,10-13H,1-2H2,(H2,14,15,16)/t4-,5-,6-,7+/m1/s1
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InChIKey: |
JDTUMPKOJBQPKX-GBNDHIKLBF
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Std. InChI: |
InChI=1S/C7H15O10P/c8-1-3(9)5(11)7(13)6(12)4(10)2-17-18(14,15)16/h4-8,10-13H,1-2H2,(H2,14,15,16)/t4-,5-,6-,7+/m1/s1
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Std. InChIKey: |
JDTUMPKOJBQPKX-GBNDHIKLSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
2646-35-7
[RN]
altro-Heptulose 7-phosphate
D-altro-hept-2-ulose 7-phosphate
D-altro-Heptulose 7-phosphate
D-Sedoheptulose 7-phosphate
D-Sedoheptulose-7-P
D-sedoheptulose-7-phosphate
heptulose-7-phosphate
Sedoheptulose 7-phosphate
Sedoheptulose, 7-(dihydrogen phosphate) (6CI,7CI,8CI)
More...
Sedoheptulose, 7-phosphate
sedoheptulose-7-P
Less...
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ACD/LogP: |
-2.48
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# of Rule of 5 Violations: |
2
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ACD/LogD (pH 5.5): |
-5.82
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ACD/LogD (pH 7.4): |
-6.76
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ACD/BCF (pH 5.5): |
1
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ACD/BCF (pH 7.4): |
1
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ACD/KOC (pH 5.5): |
1
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ACD/KOC (pH 7.4): |
1
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#H bond acceptors: |
10
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#H bond donors: |
7
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#Freely Rotating Bonds: |
13
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Polar Surface Area: |
117.79
Å2
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Index of Refraction: |
1.605
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Molar Refractivity: |
53.7
cm3
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Molar Volume: |
155.7
cm3
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Polarizability: |
21.29
10-24cm3
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Surface Tension: |
118.7
dyne/cm
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Density: |
1.862
g/cm3
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Flash Point: |
408.3
°C
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Enthalpy of Vaporization: |
124.96
kJ/mol
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Boiling Point: |
751.4
°C at 760 mmHg
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Vapour Pressure: |
4.61E-26
mmHg at 25°C
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Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = -2.59
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 480.00 (Adapted Stein & Brown method)
Melting Pt (deg C): 90.27 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.06E-011 (Modified Grain method)
Subcooled liquid VP: 8.76E-011 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: -2.59 (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 : 6.05E-018 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 7.865E-018 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -2.59 (KowWin est)
Log Kaw used: -15.607 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.017
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.4099
Biowin2 (Non-Linear Model) : 0.9824
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3353 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0541 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6685
Biowin6 (MITI Non-Linear Model): 0.6137
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4966
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): 1.17E-008 Pa (8.76E-011 mm Hg)
Log Koa (Koawin est ): 13.017
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 257
Octanol/air (Koa) model: 2.55
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.995
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 86.3632 E-12 cm3/molecule-sec
Half-Life = 0.124 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.486 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 : 1702
Log Koc: 3.231
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: -2.59 (estimated)
Volatilization from Water:
Henry LC: 6.05E-018 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.648E+014 hours (6.869E+012 days)
Half-Life from Model Lake : 1.798E+015 hours (7.493E+013 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 2.11e-006 2.97 1000
Water 34.5 208 1000
Soil 65.5 416 1000
Sediment 0.0596 1.87e+003 0
Persistence Time: 387 hr
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