ChemSpider 2D Image | 2-Chromanecarboxylic acid | C10H10O3

2-Chromanecarboxylic acid

  • Molecular FormulaC10H10O3
  • Average mass178.185 Da
  • Monoisotopic mass178.062988 Da
  • ChemSpider ID2005866

More details:

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

2-Chromancarbonsäure [German] [ACD/IUPAC Name]
2-Chromanecarboxylic acid [ACD/IUPAC Name]
2H-1-Benzopyran-2-carboxylic acid, 3,4-dihydro- [ACD/Index Name]
51939-71-0 [RN]
Acide 2-chromanecarboxylique [French] [ACD/IUPAC Name]
chromane-2-carboxylic acid
MFCD00044719 [MDL number]
(±)-Chroman-2-carboxylic acid
(R)-chroman-2-carboxylic acid
(S)-Chroman-2-carboxylic acid
More...

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

CCRIS 4693 [DBID]
Maybridge4_000177 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 356.1±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 63.5±3.0 kJ/mol
Flash Point: 146.9±18.3 °C
Index of Refraction: 1.575
Molar Refractivity: 46.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.91
ACD/LogD (pH 5.5): -0.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.25
ACD/LogD (pH 7.4): -1.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 47 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 51.1±3.0 dyne/cm
Molar Volume: 139.6±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) =  1.93
    Log Kow (Exper. database match) =  1.90
       Exper. Ref:  Hansch,C & Leo,A (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  319.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000136  (Modified Grain method)
    Subcooled liquid VP: 0.000684 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):  3327
       log Kow used: 1.90 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1842 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.584E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.90  (exp database)
  Log Kaw used:  -6.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.255
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9220
   Biowin2 (Non-Linear Model)     :   0.9811
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0370  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9848  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5678
   Biowin6 (MITI Non-Linear Model):   0.5749
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6168
 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):  0.0912 Pa (0.000684 mm Hg)
  Log Koa (Koawin est  ): 8.255
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.29E-005 
       Octanol/air (Koa) model:  4.42E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00119 
       Mackay model           :  0.00262 
       Octanol/air (Koa) model:  0.00352 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.1975 E-12 cm3/molecule-sec
      Half-Life =     0.266 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.193 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00191 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  36.6
      Log Koc:  1.564 

 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: 1.90 (expkow database)

 Volatilization from Water:
    Henry LC:  1.08E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.237E+004  hours   (3015 days)
    Half-Life from Model Lake : 7.896E+005  hours   (3.29E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.07  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       0.161           6.39         1000       
   Water     26              360          1000       
   Soil      73.7            720          1000       
   Sediment  0.0829          3.24e+003    0          
     Persistence Time: 602 hr

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