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1 hit(s) found in 0.10 seconds
Search term: GHMLBKRAJCXXBS-UHFFFAOYAB
Found by InChIKey (full match)
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Links & References
Igor V. Tetko, Vsevolod Yu. Tanchuk, Tamara N. Kasheva, and Alessandro E. P. Villa.
Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices, J. Chem. Inf. Comput. Sci., 2001, 41 (6), pp 1488–1493
The molecular weight and electrotopological E-state indices were used to estimate by Artificial Neural Networks aqueous solubility for a diverse set of 1291 organic compounds. The neural network with 33-4-1 neurons provided highly predictive results with r2 = 0.91 and RMS = 0.62.
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E. L. Willighagen, H. M. G. W. Denissen, R. Wehrens, and L. M. C. Buydens.
On the Use of 1H and 13C 1D NMR Spectra as QSPR Descriptors, J. Chem. Inf. Model., 46 (2), 487-494, 2006
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User Data
- experimental physchem properties
- miscellaneous
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
1,3-benzenediol
benzene-1,3-diol
Benzol-1,3-diol
Reso
Resorcinol
[Wiki]
RS 11H
RS 11L
.alpha.-Resorcinol
1,3-Benzenediol, homopolymer
1,3-Dihydroxybenzene
More...
1,3-Dihydroxybenzol
108-46-3
[RN]
203-585-2
[EINECS/ELINCS]
26982-54-7
[RN]
3-Benzenediol; m-Benzenediol; 1
3-Dihydroxybenzene; m-Dihydroxybenzene; 3-Hydroxyphenol; m-Hydroxyphenol
3-Hydroxycyclohexadien-1-one
3-Hydroxyphenol
40248-84-8
[RN]
4-06-00-05658 (Beilstein Handbook Reference)
[Beilstein]
6025-45-2
[RN]
906905
[Beilstein]
Acnomel
Benzene, 1,3-dihydroxy-
Benzene, m-dihydroxy-
BENZENE,1,3-DIHYDROXY RESORCINOL
bmse000415
C.I. Developer 4
C.I. Oxidation Base 31
C031389
Developer O
Developer R
Developer RS
developer
RS
deveopler R
Dihydroxybenzol
Durafur developer G
Eskamel
Fouramine RS
Fourrine 79
Fourrine EW
m-Benzenediol
m-dihydroxybenzene
m-Dioxybenzene
MFCD00002269
m-Hydroquinone
m-hydroxyphenol
Nako TGG
Pelagol Grey RS
Pelagol RS
Phenol, m-hydroxy-
RCO
Resorcin
[Wiki]
Resorcin (JAN)
Resorcin (TN)
Resorcin.
Resorcine
Resorcine, technical
Resorcino
Resorcinol (USP)
Resorcinol [UN2876] [Poison]
resorcinol disodium salt
Resorcinol, homopolymer
resorcinol, monocopper (2+) salt
Resorcinolum
Resorzin
Rezamid
Sulforcin
Less...
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
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ACD/LogP: |
0.76
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# of Rule of 5 Violations: |
0
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ACD/LogD (pH 5.5): |
0.76
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ACD/LogD (pH 7.4): |
0.76
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ACD/BCF (pH 5.5): |
2.23
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ACD/BCF (pH 7.4): |
2.21
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ACD/KOC (pH 5.5): |
61.8
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ACD/KOC (pH 7.4): |
61.26
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#H bond acceptors: |
2
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#H bond donors: |
2
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#Freely Rotating Bonds: |
2
|
Polar Surface Area: |
18.46
Å2
|
|
Index of Refraction: |
1.612
|
Molar Refractivity: |
30.01
cm3
|
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Molar Volume: |
86.2
cm3
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Polarizability: |
11.89
10-24cm3
|
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Surface Tension: |
57.1
dyne/cm
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Density: |
1.275
g/cm3
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Flash Point: |
131.9
°C
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Enthalpy of Vaporization: |
53.96
kJ/mol
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Boiling Point: |
280
°C at 760 mmHg
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Vapour Pressure: |
0.00229
mmHg at 25°C
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Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.03
Log Kow (Exper. database match) = 0.80
Exper. Ref: Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 229.69 (Adapted Stein & Brown method)
Melting Pt (deg C): 45.73 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00012 (Modified Grain method)
MP (exp database): 111 deg C
BP (exp database): 280 deg C
VP (exp database): 4.89E-04 mm Hg at 25 deg C
Subcooled liquid VP: 0.00347 mm Hg (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 8.571e+004
log Kow used: 0.80 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 7.17e+005 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.1003e+005 mg/L
Wat Sol (Exper. database match) = 717000.00
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 5.83E-011 atm-m3/mole
Group Method: 8.10E-011 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 2.028E-010 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.80 (exp database)
Log Kaw used: -8.623 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.423
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9267
Biowin2 (Non-Linear Model) : 0.9631
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0686 (weeks )
Biowin4 (Primary Survey Model) : 3.7683 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5459
Biowin6 (MITI Non-Linear Model): 0.6909
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6158
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): 0.463 Pa (0.00347 mm Hg)
Log Koa (Koawin est ): 9.423
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.48E-006
Octanol/air (Koa) model: 0.00065
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000234
Mackay model : 0.000518
Octanol/air (Koa) model: 0.0494
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 200.2800 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.641 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 0.000376 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 434
Log Koc: 2.638
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: 0.80 (expkow database)
Volatilization from Water:
Henry LC: 8.1E-011 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 7.585E+006 hours (3.16E+005 days)
Half-Life from Model Lake : 8.274E+007 hours (3.448E+006 days)
Removal In Wastewater Treatment:
Total removal: 1.87 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.78 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 0.00183 1.28 1000
Water 36.1 360 1000
Soil 63.8 720 1000
Sediment 0.07 3.24e+003 0
Persistence Time: 595 hr
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