InChI=1/C7H16O2/c1-3-4-7(2,5-8)6-9/h8-9H,3-6H2,1-2H3

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Search term: JVZZUPJFERSVRN-UHFFFAOYAO
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Inherent Properties, Identifiers and References

ChemSpider ID:	59605
Empirical Formula:	C₇H₁₆O₂
Molecular Weight:	132.2007
Nominal Mass:	132 Da
Average Mass:	132.2007 Da
Monoisotopic Mass:	132.11503 Da

Systematic Name:

2-methyl-2-propyl-propane-1,3-diol

SMILES:

OCC(C)(CCC)CO

InChI:

InChI=1/C7H16O2/c1-3-4-7(2,5-8)6-9/h8-9H,3-6H2,1-2H3

InChIKey:

JVZZUPJFERSVRN-UHFFFAOYAO

Std. InChI:

InChI=1S/C7H16O2/c1-3-4-7(2,5-8)6-9/h8-9H,3-6H2,1-2H3

Std. InChIKey:

JVZZUPJFERSVRN-UHFFFAOYSA-N

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identifiers

SMILES: CCCC(C)(CO)CO

The simplified molecular input line entry specification or SMILES is a specification for unambiguously describing the structure of chemical molecules using short ASCII strings. See also: SMILES

Names and Synonyms

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

1,3-propanediol, 2-methyl-2-propyl-

2-Methyl-2-propylpropan-1,3-diol

2-Methyl-2-propylpropane-1,3-diol

2,2-Bis(hydroxymethyl)pentane

201-099-5 [EINECS/ELINCS]

2-Methyl-2-n-propyl-1,3-propanediol

2-Methyl-2-propyl-1,3-propanediol

78-26-2 [RN]

TL8005349

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:	0.72	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	0.72	ACD/LogD (pH 7.4):	0.72
ACD/BCF (pH 5.5):	2.08	ACD/BCF (pH 7.4):	2.08
ACD/KOC (pH 5.5):	58.69	ACD/KOC (pH 7.4):	58.69
#H bond acceptors:	2	#H bond donors:	2
#Freely Rotating Bonds:	6	Polar Surface Area:	18.46 Å²
Index of Refraction:	1.451	Molar Refractivity:	37.51 cm³
Molar Volume:	139.1 cm³	Polarizability:	14.87 10^-24cm³
Surface Tension:	35.3 dyne/cm	Density:	0.95 g/cm³
Flash Point:	100.5 °C	Enthalpy of Vaporization:	54.72 kJ/mol
Boiling Point:	234 °C at 760 mmHg	Vapour Pressure:	0.00999 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  233.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  21.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00243  (Modified Grain method)
    MP  (exp database):  62.5 deg C
    BP  (exp database):  234 deg C
    Subcooled liquid VP: 0.00543 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):  9487
       log Kow used: 1.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6031e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.39E-007  atm-m3/mole
   Group Method:   3.79E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.455E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.14  (KowWin est)
  Log Kaw used:  -4.657  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.797
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8181
   Biowin2 (Non-Linear Model)     :   0.8381
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0148  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7625  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9072
   Biowin6 (MITI Non-Linear Model):   0.9465
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7122
 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):  0.724 Pa (0.00543 mm Hg)
  Log Koa (Koawin est  ): 5.797
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.14E-006 
       Octanol/air (Koa) model:  1.54E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00015 
       Mackay model           :  0.000331 
       Octanol/air (Koa) model:  1.23E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.2182 E-12 cm3/molecule-sec
      Half-Life =     0.953 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.441 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000241 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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 = 0.181 (BCF = 1.519)
       log Kow used: 1.14 (estimated)

 Volatilization from Water:
    Henry LC:  5.39E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1250  hours   (52.09 days)
    Half-Life from Model Lake : 1.373E+004  hours   (572.2 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2               22.9         1000       
   Water     40.8            360          1000       
   Soil      57.1            720          1000       
   Sediment  0.0845          3.24e+003    0          
     Persistence Time: 392 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 4, 10, 0, 4, 0, 0, 0, 0, 0, 0, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Metalloenzymes	ADA, adenosine deaminase	1stw	0.08
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.03
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.02
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Kinases	HSP90, human heat shock protein 90	1uy6	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.01
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Serine Proteases	Thrombin	1ba8	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
Other Enzymes	NA, neuraminidase	1a4g	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Serine Proteases	Trypsin	1bju	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	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	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
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00