ChemSpider 2D Image | (2,2-Dimethyl-2H-chromen-6-yl)methanol | C12H14O2

(2,2-Dimethyl-2H-chromen-6-yl)methanol

  • Molecular FormulaC12H14O2
  • Average mass190.238 Da
  • Monoisotopic mass190.099380 Da
  • ChemSpider ID10354703

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2,2-Dimethyl-2H-chromen-6-yl)methanol [ACD/IUPAC Name]
(2,2-Dimethyl-2H-chromen-6-yl)methanol [German] [ACD/IUPAC Name]
(2,2-Diméthyl-2H-chromén-6-yl)méthanol [French] [ACD/IUPAC Name]
2H-1-Benzopyran-6-methanol, 2,2-dimethyl- [ACD/Index Name]
(2,2-Dimethyl-2H-1-benzopyran-6-yl)methanol
6-hydroxymethyl-2,2-dimethyl-2H-chromene
82441-64-3 [RN]
eulatachromene
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL503271/

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 323.7±41.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 59.7±3.0 kJ/mol
Flash Point: 144.8±21.9 °C
Index of Refraction: 1.554
Molar Refractivity: 55.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.44
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 38.89
ACD/KOC (pH 5.5): 478.24
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 38.89
ACD/KOC (pH 7.4): 478.24
Polar Surface Area: 29 Å2
Polarizability: 22.0±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 172.8±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  309.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-005  (Modified Grain method)
    Subcooled liquid VP: 7.47E-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):  727.2
       log Kow used: 2.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  394.02 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.05E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.402E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.74  (KowWin est)
  Log Kaw used:  -6.607  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.347
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7637
   Biowin2 (Non-Linear Model)     :   0.8755
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6685  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6264  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5523
   Biowin6 (MITI Non-Linear Model):   0.5228
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2128
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00996 Pa (7.47E-005 mm Hg)
  Log Koa (Koawin est  ): 9.347
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000301 
       Octanol/air (Koa) model:  0.000546 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0108 
       Mackay model           :  0.0235 
       Octanol/air (Koa) model:  0.0418 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.3919 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.503 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0171 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  94.02
      Log Koc:  1.973 

 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 = 0.759 (BCF = 5.736)
       log Kow used: 2.74 (estimated)

 Volatilization from Water:
    Henry LC:  6.05E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.335E+005  hours   (5562 days)
    Half-Life from Model Lake : 1.456E+006  hours   (6.068E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.00  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.89  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       0.0339          2.45         1000       
   Water     16.2            900          1000       
   Soil      83.6            1.8e+003     1000       
   Sediment  0.211           8.1e+003     0          
     Persistence Time: 1.41e+003 hr

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