ChemSpider 2D Image | Danshensu | C9H10O5

Danshensu

  • Molecular FormulaC9H10O5
  • Average mass198.173 Da
  • Monoisotopic mass198.052826 Da
  • ChemSpider ID134374

More details:

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

2-(3,4-Dihydroxyphenyl)-2-hydroxypropanoic acid [ACD/IUPAC Name]
2-(3,4-Dihydroxyphenyl)-2-hydroxypropansäure [German] [ACD/IUPAC Name]
22681-72-7 [RN]
3,4-dihydroxyphenyllactic acid
Acide 2-(3,4-dihydroxyphényl)-2-hydroxypropanoïque [French] [ACD/IUPAC Name]
Benzeneacetic acid, α,3,4-trihydroxy-α-methyl- [ACD/Index Name]
Danshensu
2-(3,4-dihydroxyphenyl)lactic acid
23028-17-3 [RN]
BENZENEACETIC ACID, A,3,4-TRIHYDROXY-A-METHYL-
More...
  • Miscellaneous

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

Density: 1.5±0.1 g/cm3
Boiling Point: 480.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.5±3.0 kJ/mol
Flash Point: 258.4±23.8 °C
Index of Refraction: 1.649
Molar Refractivity: 46.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.07
ACD/LogD (pH 5.5): -2.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 98 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 79.6±3.0 dyne/cm
Molar Volume: 128.6±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) =  -0.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.25E-008  (Modified Grain method)
    Subcooled liquid VP: 5.26E-007 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):  1e+006
       log Kow used: -0.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols-acid
       Benzyl Alcohols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.91E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.867E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.19  (KowWin est)
  Log Kaw used:  -14.392  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.202
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7736
   Biowin2 (Non-Linear Model)     :   0.7174
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0265  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8733  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5249
   Biowin6 (MITI Non-Linear Model):   0.4243
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4842
 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):  7.01E-005 Pa (5.26E-007 mm Hg)
  Log Koa (Koawin est  ): 14.202
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0428 
       Octanol/air (Koa) model:  39.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.607 
       Mackay model           :  0.774 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.0043 E-12 cm3/molecule-sec
      Half-Life =     0.206 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.468 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.69 (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: -0.19 (estimated)

 Volatilization from Water:
    Henry LC:  9.91E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.317E+012  hours   (3.465E+011 days)
    Half-Life from Model Lake : 9.073E+013  hours   (3.78E+012 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       6.76e-009       4.94         1000       
   Water     38.7            360          1000       
   Soil      61.3            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 581 hr

Click to predict properties on the Chemicalize site


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