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Search term: MF = 'C_{11}H_{12}O_{3}'

ChemSpider 2D Image | 3-(2,3-DIHYDROBENZOFURAN-5-YL)PROPANOIC ACID | C11H12O3

3-(2,3-DIHYDROBENZOFURAN-5-YL)PROPANOIC ACID

  • Molecular FormulaC11H12O3
  • Average mass192.211 Da
  • Monoisotopic mass192.078644 Da
  • ChemSpider ID2093770

More details:






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

3-(2,3-Dihydro-1-benzofuran-5-yl)propanoic acid [ACD/IUPAC Name]
3-(2,3-Dihydro-1-benzofuran-5-yl)propansäure [German] [ACD/IUPAC Name]
3-(2,3-DIHYDROBENZOFURAN-5-YL)PROPANOIC ACID
5-Benzofuranpropanoic acid, 2,3-dihydro- [ACD/Index Name]
Acide 3-(2,3-dihydro-1-benzofuran-5-yl)propanoïque [French] [ACD/IUPAC Name]
[215057-28-6]
1970-80-5 [RN]
2,3-dihydro-1-benzofuran-5-propanoic acid
2,3-Dihydro-1-benzofuran-5-propanoicacid
2,3-Dihydro-5-Benzofuranpropanoic acid
More...

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

MFCD03102298 [DBID]
CCRIS 4693 [DBID]
Maybridge3_002835 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-25482] , [NC-35630]
    • Safety:

      20/21/22 Novochemy [NC-25482] , [NC-35630]
      20/21/36/37/39 Novochemy [NC-25482] , [NC-35630]
      GHS07; GHS09 Novochemy [NC-25482] , [NC-35630]
      H332; H403 Novochemy [NC-25482] , [NC-35630]
      Harmful/Irritant/Moisture Sensitive/Store under Argon SynQuest 2H21-1-X9, 60735
      IRRITANT Matrix Scientific 007325
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-25482] , [NC-35630]
      R22 Novochemy [NC-25482]
      R52/53 Novochemy [NC-35630]
      Warning Novochemy [NC-25482] , [NC-35630]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 355.2±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 63.3±3.0 kJ/mol
Flash Point: 142.1±12.8 °C
Index of Refraction: 1.581
Molar Refractivity: 51.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.76
ACD/LogD (pH 5.5): 1.15
ACD/BCF (pH 5.5): 2.60
ACD/KOC (pH 5.5): 37.20
ACD/LogD (pH 7.4): -0.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 47 Å2
Polarizability: 20.3±0.5 10-24cm3
Surface Tension: 54.0±3.0 dyne/cm
Molar Volume: 153.5±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.16E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000298 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):  481.9
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  353.67 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 :   1.69E-009  atm-m3/mole
   Group Method:   9.09E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.183E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -7.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.961
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9700
   Biowin2 (Non-Linear Model)     :   0.9869
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9312  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8960  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4991
   Biowin6 (MITI Non-Linear Model):   0.5526
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5770
 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):  0.0397 Pa (0.000298 mm Hg)
  Log Koa (Koawin est  ): 9.961
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.55E-005 
       Octanol/air (Koa) model:  0.00224 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00272 
       Mackay model           :  0.006 
       Octanol/air (Koa) model:  0.152 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.0259 E-12 cm3/molecule-sec
      Half-Life =     0.261 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.129 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00436 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  66.13
      Log Koc:  1.820 

 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: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  9.09E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  8.93E+005  hours   (3.721E+004 days)
    Half-Life from Model Lake : 9.742E+006  hours   (4.059E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       0.0158          6.26         1000       
   Water     17.6            360          1000       
   Soil      82.2            720          1000       
   Sediment  0.204           3.24e+003    0          
     Persistence Time: 754 hr




                    

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