InChI=1/C7H7O2/c1-5-2-3-6(8)7(9)4-5/h3-4,8-9H,1H3

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Inherent Properties, Identifiers and References

ChemSpider ID:	13200746
Empirical Formula:	C₇H₇O₂
Molecular Weight:	123.1293
Nominal Mass:	Da
Average Mass:	Da
Monoisotopic Mass:	Da

Systematic Name:

4-methylcyclohexa-2,4,6-triene-1,2-diol

SMILES:

Cc1cc(c(c[c]1)O)O Copy

InChI:

InChI=1/C7H7O2/c1-5-2-3-6(8)7(9)4-5/h3-4,8-9H,1H3 Copy

InChIKey:

LYTWYXBDUQESAG-UHFFFAOYAA

Std. InChI:

InChI=1S/C7H7O2/c1-5-2-3-6(8)7(9)4-5/h3-4,8-9H,1H3 Copy

Std. InChIKey:

LYTWYXBDUQESAG-UHFFFAOYSA-N

Patents

Articles

Predicted Properties

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

ACD/LogP:		# of Rule of 5 Violations:
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	0	#H bond donors:	0
#Freely Rotating Bonds:	0	Polar Surface Area:	Å²
Index of Refraction:		Molar Refractivity:	cm³
Molar Volume:	cm³	Polarizability:	10^-24cm³
Surface Tension:	dyne/cm	Density:	g/cm³
Flash Point:	°C	Enthalpy of Vaporization:	kJ/mol
Boiling Point:	°C at 760 mmHg	Vapour Pressure:	mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.58
    Log Kow (Exper. database match) =  1.37
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  247.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  59.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00204  (Modified Grain method)
    MP  (exp database):  65 deg C
    BP  (exp database):  251 deg C
    Subcooled liquid VP: 0.00483 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):  2.49e+004
       log Kow used: 1.37 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0426e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.44E-011  atm-m3/mole
   Group Method:   8.68E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.338E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.37  (exp database)
  Log Kaw used:  -8.580  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.950
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9747
   Biowin2 (Non-Linear Model)     :   0.9744
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9627  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6795  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5374
   Biowin6 (MITI Non-Linear Model):   0.6425
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3395
 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):  0.644 Pa (0.00483 mm Hg)
  Log Koa (Koawin est  ): 9.950
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.66E-006 
       Octanol/air (Koa) model:  0.00219 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000168 
       Mackay model           :  0.000373 
       Octanol/air (Koa) model:  0.149 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.3123 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.128 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00027 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  717.6
      Log Koc:  2.856 

 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 = 0.355 (BCF = 2.264)
       log Kow used: 1.37 (expkow database)

 Volatilization from Water:
    Henry LC:  8.68E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.515E+006  hours   (3.131E+005 days)
    Half-Life from Model Lake : 8.199E+007  hours   (3.416E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.00184         1.65         1000       
   Water     30.8            360          1000       
   Soil      69.1            720          1000       
   Sediment  0.0689          3.24e+003    0          
     Persistence Time: 635 hr

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