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Search term: MF = 'C_{10}H_{9}ClO_{4}'
ChemSpider 2D Image | (8-Chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid | C10H9ClO4

(8-Chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid

  • Molecular FormulaC10H9ClO4
  • Average mass228.629 Da
  • Monoisotopic mass228.018936 Da
  • ChemSpider ID7648633

More details:

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

(8-Chlor-2,3-dihydro-1,4-benzodioxin-6-yl)essigsäure [German] [ACD/IUPAC Name]
(8-Chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid [ACD/IUPAC Name]
1,4-Benzodioxin-6-acetic acid, 8-chloro-2,3-dihydro- [ACD/Index Name]
2-(8-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
878466-37-6 [RN]
Acide (8-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acétique [French] [ACD/IUPAC Name]
(8-Chloro-2,3-dihydro-benzo[1,4]dioxin-6-yl)-acetic acid
(8-chloro-2,3-dihydro-benzo[1,4]dioxin-6-yl)-aceticacid
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetic acid
2-(8-Chloro-2,3-dihydrobenzo[b][1,4]dioxin-6-yl)acetic acid
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 387.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 67.2±3.0 kJ/mol
Flash Point: 188.3±27.9 °C
Index of Refraction: 1.587
Molar Refractivity: 53.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.95
ACD/LogD (pH 5.5): 0.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.19
ACD/LogD (pH 7.4): -1.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 56 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 58.9±3.0 dyne/cm
Molar Volume: 157.7±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) =  0.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000121 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):  1.184e+004
       log Kow used: 0.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3192e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.151E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.95  (KowWin est)
  Log Kaw used:  -7.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.143
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0947
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8680  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7834  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3184
   Biowin6 (MITI Non-Linear Model):   0.0555
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1326
 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):  0.0161 Pa (0.000121 mm Hg)
  Log Koa (Koawin est  ): 8.143
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000186 
       Octanol/air (Koa) model:  3.41E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00667 
       Mackay model           :  0.0147 
       Octanol/air (Koa) model:  0.00272 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.0997 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.849 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.033250 E-17 cm3/molecule-sec
      Half-Life =     0.284 Days (at 7E11 mol/cm3)
      Half-Life =      6.819 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0107 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 0.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.639E+005  hours   (2.349E+004 days)
    Half-Life from Model Lake : 6.151E+006  hours   (2.563E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.0296          1.36         1000       
   Water     36.4            360          1000       
   Soil      63.5            720          1000       
   Sediment  0.0722          3.24e+003    0          
     Persistence Time: 546 hr

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