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

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-propylpropane-1,3-diol

SMILES:

OCC(C)(CCC)CO Copy

InChI:

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

InChIKey:

JVZZUPJFERSVRN-UHFFFAOYAO

Std. InChI:

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

Std. InChIKey:

JVZZUPJFERSVRN-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB
Exptl. Prop.

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

                    
 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

User Data

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

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