ChemSpider 2D Image | DL-Atrolactic acid | C9H10O3

DL-Atrolactic acid

  • Molecular FormulaC9H10O3
  • Average mass166.174 Da
  • Monoisotopic mass166.062988 Da
  • ChemSpider ID1263

More details:



Featured data source



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

DL-Atrolactic acid
(±)-atrolactic acid
(RS)-2-Phenyllactic acid
225-014-6 [EINECS]
2-Hydroxy-2-phenyl-2-methylacetic acid
2-Hydroxy-2-phenylpropanoic acid [ACD/IUPAC Name]
2-Hydroxy-2-phenylpropansäure [German] [ACD/IUPAC Name]
3709C1T8IF
515-30-0 [RN]
Acide 2-hydroxy-2-phénylpropanoïque [French] [ACD/IUPAC Name]
More...

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

22Y6G519RU [DBID]
AR-360/42760319 [DBID]
H38DKR9931 [DBID]
Maybridge3_003173 [DBID]
MFCD00078062 [DBID]
NSC 128998 [DBID]
NSC 401846 [DBID]
NSC128998 [DBID]
NSC152653 [DBID]
NSC401846 [DBID]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 327.2±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 60.1±3.0 kJ/mol
Flash Point: 165.9±18.8 °C
Index of Refraction: 1.568
Molar Refractivity: 43.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.27
ACD/LogD (pH 5.5): -1.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 58 Å2
Polarizability: 17.1±0.5 10-24cm3
Surface Tension: 52.2±3.0 dyne/cm
Molar Volume: 131.7±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) =  0.77
    Log Kow (Exper. database match) =  0.80
       Exper. Ref:  Kuchar,M et al. (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.89E-006  (Modified Grain method)
    MP  (exp database):  116.5 deg C
    Subcooled liquid VP: 6.34E-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):  1.068e+005
       log Kow used: 0.80 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.12e+004 mg/L (25 deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2754e+005 mg/L
    Wat Sol (Exper. database match) =  21200.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.16E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.615E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.80  (exp database)
  Log Kaw used:  -6.427  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.227
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6853
   Biowin2 (Non-Linear Model)     :   0.7971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0064  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8450  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5080
   Biowin6 (MITI Non-Linear Model):   0.4705
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3501
 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):  0.00845 Pa (6.34E-005 mm Hg)
  Log Koa (Koawin est  ): 7.227
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000355 
       Octanol/air (Koa) model:  4.14E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0127 
       Mackay model           :  0.0276 
       Octanol/air (Koa) model:  0.000331 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.4726 E-12 cm3/molecule-sec
      Half-Life =     1.954 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.454 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0201 (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: 0.80 (expkow database)

 Volatilization from Water:
    Henry LC:  9.16E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.24E+004  hours   (3433 days)
    Half-Life from Model Lake :  8.99E+005  hours   (3.746E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.203           46.9         1000       
   Water     36.4            360          1000       
   Soil      63.3            720          1000       
   Sediment  0.0707          3.24e+003    0          
     Persistence Time: 580 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form