InChI=1/C9H20O/c1-4-6-9(3,8-10)7-5-2/h10H,4-8H2,1-3H3

Inherent Properties, Identifiers and References

ChemSpider ID:	126574
Empirical Formula:	C₉H₂₀O
Molecular Weight:	144.2545
Nominal Mass:	144 Da
Average Mass:	144.2545 Da
Monoisotopic Mass:	144.151415 Da

Systematic Name:

2-methyl-2-propylpentan-1-ol

SMILES:

OCC(CCC)(CCC)C Copy

InChI:

InChI=1/C9H20O/c1-4-6-9(3,8-10)7-5-2/h10H,4-8H2,1-3H3 Copy

InChIKey:

VEOIPGBMBGMJFG-UHFFFAOYAP

Std. InChI:

InChI=1S/C9H20O/c1-4-6-9(3,8-10)7-5-2/h10H,4-8H2,1-3H3 Copy

Std. InChIKey:

VEOIPGBMBGMJFG-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

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

ACD/LogP:	3.17	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	3.17	ACD/LogD (pH 7.4):	3.17
ACD/BCF (pH 5.5):	150.07	ACD/BCF (pH 7.4):	150.07
ACD/KOC (pH 5.5):	1257.16	ACD/KOC (pH 7.4):	1257.16
#H bond acceptors:	1	#H bond donors:	1
#Freely Rotating Bonds:	6	Polar Surface Area:	9.23 Å²
Index of Refraction:	1.431	Molar Refractivity:	45.24 cm³
Molar Volume:	174.6 cm³	Polarizability:	17.93 10^-24cm³
Surface Tension:	28 dyne/cm	Density:	0.825 g/cm³
Flash Point:	71.1 °C	Enthalpy of Vaporization:	48.89 kJ/mol
Boiling Point:	183.8 °C at 760 mmHg	Vapour Pressure:	0.217 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  200.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -7.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0708  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  495
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  607.21 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.12E-005  atm-m3/mole
   Group Method:   6.58E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.715E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  -2.774  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.964
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6537
   Biowin2 (Non-Linear Model)     :   0.5878
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8282  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6156  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7600
   Biowin6 (MITI Non-Linear Model):   0.8776
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5259
 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):  8.48 Pa (0.0636 mm Hg)
  Log Koa (Koawin est  ): 5.964
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.54E-007 
       Octanol/air (Koa) model:  2.26E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.28E-005 
       Mackay model           :  2.83E-005 
       Octanol/air (Koa) model:  1.81E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.7864 E-12 cm3/molecule-sec
      Half-Life =     1.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.115 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.05E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  39.24
      Log Koc:  1.594 

 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 = 1.753 (BCF = 56.59)
       log Kow used: 3.19 (estimated)

 Volatilization from Water:
    Henry LC:  4.12E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      18.29  hours
    Half-Life from Model Lake :      300.3  hours   (12.51 days)

 Removal In Wastewater Treatment:
    Total removal:               9.63  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.44  percent
    Total to Air:                2.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.24            26.2         1000       
   Water     23              360          1000       
   Soil      74.2            720          1000       
   Sediment  0.552           3.24e+003    0          
     Persistence Time: 454 hr

SimBioSys LASSO

RSC Databases