InChI=1/C6H10O5/c1-10-5(8)3-4(7)6(9)11-2/h4,7H,3H2,1-2H3

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Search term: YSEKNCXYRGKTBJ-UHFFFAOYAV
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Inherent Properties, Identifiers and References

ChemSpider ID:	12153
Empirical Formula:	C₆H₁₀O₅
Molecular Weight:	162.1406
Nominal Mass:	162 Da
Average Mass:	162.1406 Da
Monoisotopic Mass:	162.052823 Da

Systematic Name:

dimethyl 2-hydroxybutanedioate

SMILES:

O=C(OC)CC(O)C(=O)OC

InChI:

InChI=1/C6H10O5/c1-10-5(8)3-4(7)6(9)11-2/h4,7H,3H2,1-2H3

InChIKey:

YSEKNCXYRGKTBJ-UHFFFAOYAV

Std. InChI:

InChI=1S/C6H10O5/c1-10-5(8)3-4(7)6(9)11-2/h4,7H,3H2,1-2H3

Std. InChIKey:

YSEKNCXYRGKTBJ-UHFFFAOYSA-N

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Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

216-448-7 [EINECS/ELINCS]

butanedioic acid, 2-hydroxy-, dimethyl ester

Butanedioic acid, hydroxy-, dimethyl ester

dimethyl 2-hydroxybutanedioate

Dimethyl malate

Dimethyl-2-hydroxybutandioat

Malic acid, dimethyl ester

1587-15-1 [RN]

38115-87-6 [RN]

617-55-0 [RN]

More...

Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

ACD/Labs Predicted Properties

ACD/LogP:	-0.83	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-0.83	ACD/LogD (pH 7.4):	-0.83
ACD/BCF (pH 5.5):	1	ACD/BCF (pH 7.4):	1
ACD/KOC (pH 5.5):	8.42	ACD/KOC (pH 7.4):	8.42
#H bond acceptors:	5	#H bond donors:	1
#Freely Rotating Bonds:	6	Polar Surface Area:	61.83 Å²
Index of Refraction:	1.439	Molar Refractivity:	34.88 cm³
Molar Volume:	132.4 cm³	Polarizability:	13.83 10^-24cm³
Surface Tension:	40.6 dyne/cm	Density:	1.224 g/cm³
Flash Point:	100.1 °C	Enthalpy of Vaporization:	56.57 kJ/mol
Boiling Point:	249.6 °C at 760 mmHg	Vapour Pressure:	0.00362 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -1.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  203.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -55.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0599  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.13 (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:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.64E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.278E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.13  (KowWin est)
  Log Kaw used:  -5.452  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.322
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1774
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2812  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2012  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0779
   Biowin6 (MITI Non-Linear Model):   0.9839
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0135
 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):  7.19 Pa (0.0539 mm Hg)
  Log Koa (Koawin est  ): 4.322
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.17E-007 
       Octanol/air (Koa) model:  5.15E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.51E-005 
       Mackay model           :  3.34E-005 
       Octanol/air (Koa) model:  4.12E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.5204 E-12 cm3/molecule-sec
      Half-Life =     3.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    36.460 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.42E-005 (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]:
  Total Kb for pH > 8 at 25 deg C :  5.893E-001  L/mol-sec
  Kb Half-Life at pH 8:      13.612  days   
  Kb Half-Life at pH 7:     136.123  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.13 (estimated)

 Volatilization from Water:
    Henry LC:  8.64E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8630  hours   (359.6 days)
    Half-Life from Model Lake : 9.425E+004  hours   (3927 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       2.15            72.9         1000       
   Water     36.7            208          1000       
   Soil      61.1            416          1000       
   Sediment  0.0635          1.87e+003    0          
     Persistence Time: 331 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 4, 2, 0, 1, 2, 2, 0, 7, 0, 0, 4, 2, 0, 0, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Serine Proteases	Thrombin	1ba8	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00