InChI=1/C11H12O2/c12-6-5-9-7-10-3-1-2-4-11(10)13-8-9/h1-4,7,12H,5-6,8H2

Inherent Properties, Identifiers and References

ChemSpider ID:	225419
Empirical Formula:	C₁₁H₁₂O₂
Molecular Weight:	176.2118
Nominal Mass:	176 Da
Average Mass:	176.2118 Da
Monoisotopic Mass:	176.08373 Da

Systematic Name:

2-(2H-chromen-3-yl)ethanol

SMILES:

OCCC\1=C\c2c(OC/1)cccc2 Copy

InChI:

InChI=1/C11H12O2/c12-6-5-9-7-10-3-1-2-4-11(10)13-8-9/h1-4,7,12H,5-6,8H2 Copy

InChIKey:

VAMWRKXGILREFO-UHFFFAOYAJ

Std. InChI:

InChI=1S/C11H12O2/c12-6-5-9-7-10-3-1-2-4-11(10)13-8-9/h1-4,7,12H,5-6,8H2 Copy

Std. InChIKey:

VAMWRKXGILREFO-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

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

ACD/LogP:	2.06	# of Rule of 5 Violations:	0
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:	2	#H bond donors:	1
#Freely Rotating Bonds:	3	Polar Surface Area:	18.46 Å²
Index of Refraction:	1.571	Molar Refractivity:	50.49 cm³
Molar Volume:	153.6 cm³	Polarizability:	20.01 10^-24cm³
Surface Tension:	43.1 dyne/cm	Density:	1.146 g/cm³
Flash Point:	144.3 °C	Enthalpy of Vaporization:	58.65 kJ/mol
Boiling Point:	314.4 °C at 760 mmHg	Vapour Pressure:	0.000198 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  305.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.74E-005  (Modified Grain method)
    Subcooled liquid VP: 9.54E-005 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):  1799
       log Kow used: 2.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1313.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.47E-009  atm-m3/mole
   Group Method:   1.38E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.532E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  -6.578  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.938
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9543
   Biowin2 (Non-Linear Model)     :   0.9796
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9116  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8001  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7019
   Biowin6 (MITI Non-Linear Model):   0.7974
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6236
 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):  0.0127 Pa (9.54E-005 mm Hg)
  Log Koa (Koawin est  ): 8.938
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000236 
       Octanol/air (Koa) model:  0.000213 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00845 
       Mackay model           :  0.0185 
       Octanol/air (Koa) model:  0.0167 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.1242 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.087 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.0135 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  72.96
      Log Koc:  1.863 

 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 = 0.466 (BCF = 2.924)
       log Kow used: 2.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.632E+004  hours   (2347 days)
    Half-Life from Model Lake : 6.145E+005  hours   (2.561E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.76  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.66  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       0.0266          0.271        1000       
   Water     27.4            360          1000       
   Soil      72.4            720          1000       
   Sediment  0.154           3.24e+003    0          
     Persistence Time: 458 hr

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