ChemSpider 2D Image | (+)-2-heptanol | C7H16O

(+)-2-heptanol

  • Molecular FormulaC7H16O
  • Average mass116.201 Da
  • Monoisotopic mass116.120117 Da
  • ChemSpider ID2007012
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(+)-2-heptanol
(2S)-2-Heptanol [ACD/IUPAC Name]
(2S)-2-Heptanol [German] [ACD/IUPAC Name]
(2S)-2-Heptanol [French] [ACD/IUPAC Name]
(2S)-Heptan-2-ol
(S)-(+)-2-Heptanol
2-Heptanol, (2S)- [ACD/Index Name]
2-Heptanol, (S)-
32556-70-0 [RN]
6033-23-4 [RN]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7XQ9F7KYPW [DBID]
AZ9V2W5SW4 [DBID]
07225_FLUKA [DBID]
340332_ALDRICH [DBID]
408697_ALDRICH [DBID]
UNII:7XQ9F7KYPW [DBID]
UNII-7XQ9F7KYPW [DBID]
UNII-E12FIG07JK [DBID]
ZINC01577208 [DBID]
ZINC02003566 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.8±0.1 g/cm3
Boiling Point: 159.4±3.0 °C at 760 mmHg
Vapour Pressure: 0.9±0.6 mmHg at 25°C
Enthalpy of Vaporization: 46.1±6.0 kJ/mol
Flash Point: 64.4±0.0 °C
Index of Refraction: 1.421
Molar Refractivity: 36.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.29
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 38.51
ACD/KOC (pH 5.5): 474.87
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 38.51
ACD/KOC (pH 7.4): 474.87
Polar Surface Area: 20 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 27.4±3.0 dyne/cm
Molar Volume: 142.0±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.24
    Log Kow (Exper. database match) =  2.31
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  160.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -39.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.861  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  158-160 deg C
    VP  (exp database):  1.23E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3569
       log Kow used: 2.31 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3270 mg/L (25 deg C)
        Exper. Ref:  EPA

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3949.5 mg/L
    Wat Sol (Exper. database match) =  3270.00
       Exper. Ref:  EPA

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.34E-005  atm-m3/mole
   Group Method:   4.55E-005  atm-m3/mole
   Exper Database: 5.56E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.689E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (exp database)
  Log Kaw used:  -2.643  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.953
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9594
   Biowin2 (Non-Linear Model)     :   0.9869
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4007  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0786  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6754
   Biowin6 (MITI Non-Linear Model):   0.8620
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4301
 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):  164 Pa (1.23 mm Hg)
  Log Koa (Koawin est  ): 4.953
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83E-008 
       Octanol/air (Koa) model:  2.2E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.61E-007 
       Mackay model           :  1.46E-006 
       Octanol/air (Koa) model:  1.76E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.2142 E-12 cm3/molecule-sec
      Half-Life =     0.752 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.030 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.06E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.85
      Log Koc:  1.109 

 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 = 1.079 (BCF = 11.99)
       log Kow used: 2.31 (expkow database)

 Volatilization from Water:
    Henry LC:  5.56E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      12.45  hours
    Half-Life from Model Lake :      226.2  hours   (9.426 days)

 Removal In Wastewater Treatment:
    Total removal:               5.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.50  percent
    Total to Air:                2.86  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.08            18.1         1000       
   Water     28.7            208          1000       
   Soil      68.1            416          1000       
   Sediment  0.131           1.87e+003    0          
     Persistence Time: 259 hr




                    

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