ChemSpider 2D Image | (1R,2S)-1-Hydroxy-1,2,4-butanetricarboxylic acid | C7H10O7

(1R,2S)-1-Hydroxy-1,2,4-butanetricarboxylic acid

  • Molecular FormulaC7H10O7
  • Average mass206.150 Da
  • Monoisotopic mass206.042648 Da
  • ChemSpider ID4573874

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1R,2S)-1-Hydroxy-1,2,4-butanetricarboxylic acid [ACD/IUPAC Name]
(1R,2S)-1-Hydroxy-1,2,4-butantricarbonsäure [German] [ACD/IUPAC Name]
1,2,4-Butanetricarboxylic acid, 1-hydroxy-, (1R,2S)- [ACD/Index Name]
Acide (1R,2S)-1-hydroxy-1,2,4-butanetricarboxylique [French] [ACD/IUPAC Name]
(-)-1-Hydroxy-1,2,4-butanetricarboxylate
(1R,2S)-1-Hydroxybutane-1,2,4-tricarboxylate
(1R,2S)-1-hydroxybutane-1,2,4-tricarboxylic acid
1-Hydroxybutane-1,2,4-tricarboxylate
3-carboxy-2-hydroxyadipate
48Y

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

5812906; 7478627 [DBID]
C05662 [DBID]
CHEBI:30903 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 394.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 74.5±6.0 kJ/mol
Flash Point: 206.3±24.4 °C
Index of Refraction: 1.557
Molar Refractivity: 40.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -1.56
ACD/LogD (pH 5.5): -5.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 132 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 88.9±3.0 dyne/cm
Molar Volume: 126.2±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) =  -1.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-009  (Modified Grain method)
    Subcooled liquid VP: 4.22E-008 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: -1.52 (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:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.092E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.52  (KowWin est)
  Log Kaw used:  -15.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.823
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0262
   Biowin2 (Non-Linear Model)     :   0.9580
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.9974  (days        )
   Biowin4 (Primary Survey Model) :   4.8365  (hours       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8010
   Biowin6 (MITI Non-Linear Model):   0.8378
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2494
 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):  5.63E-006 Pa (4.22E-008 mm Hg)
  Log Koa (Koawin est  ): 13.823
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.533 
       Octanol/air (Koa) model:  16.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.951 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.4397 E-12 cm3/molecule-sec
      Half-Life =     0.860 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.318 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.964 (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: -1.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.573E+013  hours   (3.156E+012 days)
    Half-Life from Model Lake : 8.262E+014  hours   (3.442E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       3.24e-008       20.6         1000       
   Water     26.8            55.9         1000       
   Soil      73.2            112          1000       
   Sediment  0.0344          503          0          
     Persistence Time: 123 hr

Click to predict properties on the Chemicalize site


Advertisement