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ChemSpider 2D Image | Pimpinellin | C13H10O5

Pimpinellin

  • Molecular FormulaC13H10O5
  • Average mass246.215 Da
  • Monoisotopic mass246.052826 Da
  • ChemSpider ID4659

More details:

Featured data source
The Merck Index Online

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

131-12-4 [RN]
2H-Furo[2,3-h]-1-benzopyran-2-one, 5,6-dimethoxy- [ACD/Index Name]
4-Hydroxy-6,7-dimethoxy-5-benzofuranacrylic Acid d-Lactone
5,6-Dimethoxy-2H-furo[2,3-h]-1-benzopyran-2-one
5,6-Dimethoxy-2H-furo[2,3-h]chromen-2-on [German] [ACD/IUPAC Name]
5,6-Dimethoxy-2H-furo[2,3-h]chromen-2-one [ACD/IUPAC Name]
5,6-Diméthoxy-2H-furo[2,3-h]chromén-2-one [French] [ACD/IUPAC Name]
Pimpinellin
[131-12-4] [RN]
12/4/131
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

D419UK1B4L [DBID]
C09285 [DBID]
CCRIS 4344 [DBID]
CCRIS 4693 [DBID]
DivK1c_001025 [DBID]
KBio1_001025 [DBID]
KBio2_000897 [DBID]
KBio2_003465 [DBID]
KBio2_006033 [DBID]
KBio3_002208 [DBID]
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: 441.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.8±3.0 kJ/mol
Flash Point: 220.5±28.7 °C
Index of Refraction: 1.612
Molar Refractivity: 63.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.06
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 20.82
ACD/KOC (pH 5.5): 305.79
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 20.82
ACD/KOC (pH 7.4): 305.79
Polar Surface Area: 58 Å2
Polarizability: 25.1±0.5 10-24cm3
Surface Tension: 49.6±3.0 dyne/cm
Molar Volume: 182.0±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) =  -0.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4E-006  (Modified Grain method)
    Subcooled liquid VP: 2.96E-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):  3.049e+004
       log Kow used: -0.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35519 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.05E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.550E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.10  (KowWin est)
  Log Kaw used:  -5.904  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.804
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1098
   Biowin2 (Non-Linear Model)     :   0.0367
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7779  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7020  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3559
   Biowin6 (MITI Non-Linear Model):   0.1177
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0036
 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):  0.00395 Pa (2.96E-005 mm Hg)
  Log Koa (Koawin est  ): 5.804
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00076 
       Octanol/air (Koa) model:  1.56E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0267 
       Mackay model           :  0.0573 
       Octanol/air (Koa) model:  1.25E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 261.2194 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.481 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    62.220001 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     26.523 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.042 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.42
      Log Koc:  1.265 

 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: -0.10 (estimated)

 Volatilization from Water:
    Henry LC:  3.05E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.012E+004  hours   (1255 days)
    Half-Life from Model Lake : 3.287E+005  hours   (1.37E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0412          0.305        1000       
   Water     47              360          1000       
   Soil      52.9            720          1000       
   Sediment  0.0866          3.24e+003    0          
     Persistence Time: 354 hr

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