ChemSpider 2D Image | Chromane | C9H10O

Chromane

  • Molecular FormulaC9H10O
  • Average mass134.175 Da
  • Monoisotopic mass134.073166 Da
  • ChemSpider ID120093

More details:






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

2H-1-Benzopyran, 3,4-dihydro- [ACD/Index Name]
3,4-dihydro-2H-chromene
Chroman [German] [ACD/IUPAC Name]
Chromane [ACD/IUPAC Name]
Chromane [French] [ACD/IUPAC Name]
Dihydrobenzopyran
[493-08-3]
22090-24-0 [RN]
3,4-DIHYDRO-(1H)-BENZOPYRANE
More...

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

CHEBI:33224 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 214.7±10.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.3±3.0 kJ/mol
Flash Point: 76.2±14.7 °C
Index of Refraction: 1.541
Molar Refractivity: 40.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.89
ACD/LogD (pH 5.5): 2.89
ACD/BCF (pH 5.5): 93.26
ACD/KOC (pH 5.5): 894.37
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 93.26
ACD/KOC (pH 7.4): 894.37
Polar Surface Area: 9 Å2
Polarizability: 15.9±0.5 10-24cm3
Surface Tension: 39.0±3.0 dyne/cm
Molar Volume: 127.3±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) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  207.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  4.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00219  (Modified Grain method)
    MP  (exp database):  215 deg C
    Subcooled liquid VP: 0.232 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):  242.6
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  144.21 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-004  atm-m3/mole
   Group Method:   7.92E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.594E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -2.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.075
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8702
   Biowin2 (Non-Linear Model)     :   0.9807
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7697  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6627  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5248
   Biowin6 (MITI Non-Linear Model):   0.6908
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2706
 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):  30.9 Pa (0.232 mm Hg)
  Log Koa (Koawin est  ): 5.075
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.7E-008 
       Octanol/air (Koa) model:  2.92E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.5E-006 
       Mackay model           :  7.76E-006 
       Octanol/air (Koa) model:  2.33E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.3762 E-12 cm3/molecule-sec
      Half-Life =     0.279 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.345 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.63E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  417.9
      Log Koc:  2.621 

 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 = 1.610 (BCF = 40.73)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  0.000792 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.038  hours
    Half-Life from Model Lake :      119.4  hours   (4.974 days)

 Removal In Wastewater Treatment:
    Total removal:              28.99  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     4.80  percent
    Total to Air:               24.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.46            6.69         1000       
   Water     21.3            360          1000       
   Soil      76.9            720          1000       
   Sediment  0.355           3.24e+003    0          
     Persistence Time: 331 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form