InChI=1/C20H30O4/c1-3-5-7-11-15-23-19(21)17-13-9-10-14-18(17)20(22)24-16-12-8-6-4-2/h9-10,13-14H,3-8,11-12,15-16H2,1-2H3

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Inherent Properties, Identifiers and References

ChemSpider ID:	6528
Empirical Formula:	C₂₀H₃₀O₄
Molecular Weight:	334.4498
Nominal Mass:	334 Da
Average Mass:	334.4498 Da
Monoisotopic Mass:	334.214409 Da

Systematic Name:

dihexyl benzene-1,2-dicarboxylate

SMILES:

O=C(OCCCCCC)c1ccccc1C(=O)OCCCCCC

InChI:

InChI=1/C20H30O4/c1-3-5-7-11-15-23-19(21)17-13-9-10-14-18(17)20(22)24-16-12-8-6-4-2/h9-10,13-14H,3-8,11-12,15-16H2,1-2H3

InChIKey:

KCXZNSGUUQJJTR-UHFFFAOYAW

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Supplemental Information

User Data

experimental physchem properties

Boiling Point: 185-187/0.5mm

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Specific Gravity: 1.01

Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity

miscellaneous

Safety: WARNING: Causes CNS injury, birth defects, irritation

See Chemical Safety

Names and Synonyms

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

201-559-5 [EINECS/ELINCS]

dihexyl benzene-1,2-dicarboxylate

di-n-hexyl phthalate

(C6-C12) Alkyl alcohol phthalate

1,2-Benzenedicarboxylic acid, C6-12-alkyl esters

1,2-Benzenedicarboxylic acid, dihexyl ester

1,2-Benzenedioic acid dihexyl ester

4-09-00-03179 (Beilstein Handbook Reference) [Beilstein]

84-75-3 [RN]

AI3-04274 (USDA)

More...

Database ID(s)

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

Predicted Properties

LogP:	ACD/LogP: 6.95 XLogP: 6.90 ALOGPS: 6.28	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	6.95	ACD/LogD (pH 7.4):	6.95
ACD/BCF (pH 5.5):	112891.67	ACD/BCF (pH 7.4):	112891.67
ACD/KOC (pH 5.5):	143970.56	ACD/KOC (pH 7.4):	143970.56
#H bond acceptors:	4	#H bond donors:	0
#Freely Rotating Bonds:	14	Polar Surface Area:	52.6 Å²
Index of Refraction:	1.493	Molar Refractivity:	96.12 cm³
Molar Volume:	330.2 cm³	Polarizability:	38.1 10^-24cm³
Surface Tension:	37 dyne/cm	Density:	1.012 g/cm³
Flash Point:	200.1 °C	Enthalpy of Vaporization:	62.48 kJ/mol
Boiling Point:	377.1 °C at 760 mmHg	Vapour Pressure:	6.93E-06 mmHg at 25°C

MeSH

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.57
    Log Kow (Exper. database match) =  6.82
       Exper. Ref:  Ellington,JJ & Floyd,TL (1996)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  48.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-005  (Modified Grain method)
    MP  (exp database):  -58 deg C
    BP  (exp database):  210 @ 5 mm Hg deg C
    VP  (exp database):  1.40E-05 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.01151
       log Kow used: 6.82 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.24 mg/L (20 deg C)
        Exper. Ref:  HOWARD,PH ET AL. (1985)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.05478 mg/L
    Wat Sol (Exper. database match) =  0.24
       Exper. Ref:  HOWARD,PH ET AL. (1985)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.80E-006  atm-m3/mole
   Group Method:   1.77E-006  atm-m3/mole
   Exper Database: 2.57E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.532E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.82  (exp database)
  Log Kaw used:  -2.979  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  9.799
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1535
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3372  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3613  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9324
   Biowin6 (MITI Non-Linear Model):   0.9294
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2634
 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):  0.00187 Pa (1.4E-005 mm Hg)
  Log Koa (Koawin est  ): 9.799
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00161 
       Octanol/air (Koa) model:  0.00155 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0549 
       Mackay model           :  0.114 
       Octanol/air (Koa) model:  0.11 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.9292 E-12 cm3/molecule-sec
      Half-Life =     0.716 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.597 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0844 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.689E+004
      Log Koc:  4.228 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.408E-002  L/mol-sec
  Kb Half-Life at pH 8:     125.185  days   
  Kb Half-Life at pH 7:       3.427  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.051 (BCF = 1126)
       log Kow used: 6.82 (expkow database)

 Volatilization from Water:
    Henry LC:  2.57E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      43.53  hours   (1.814 days)
    Half-Life from Model Lake :      628.2  hours   (26.18 days)

 Removal In Wastewater Treatment:
    Total removal:              93.75  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.97  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       1.01            17.2         1000       
   Water     6.6             208          1000       
   Soil      31.7            416          1000       
   Sediment  60.7            1.87e+003    0          
     Persistence Time: 641 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 4, 2, 0, 0, 0, 22, 4, 4, 0, 6, 4, 2, 0, 0, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.03
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.03
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Serine Proteases	Thrombin	1ba8	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
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Serine Proteases	Trypsin	1bju	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00