ChemSpider 2D Image | 7-Bromo-1-heptanol | C7H15BrO

7-Bromo-1-heptanol

  • Molecular FormulaC7H15BrO
  • Average mass195.097 Da
  • Monoisotopic mass194.030624 Da
  • ChemSpider ID59663

More details:

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

10160-24-4 [RN]
1-Heptanol, 7-bromo- [ACD/Index Name]
7-Brom-1-heptanol [German] [ACD/IUPAC Name]
7-Bromo-1-heptanol [ACD/IUPAC Name]
7-Bromo-1-heptanol [French] [ACD/IUPAC Name]
7-bromoheptan-1-ol
MFCD00041708 [MDL number]
[10160-24-4] [RN]
247112-91-0 [RN]
7-Bromo-heptan-1-ol
More...

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

310913_ALDRICH [DBID]
CCRIS 4693 [DBID]
e2 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 231.8±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 54.5±6.0 kJ/mol
Flash Point: 98.6±12.3 °C
Index of Refraction: 1.477
Molar Refractivity: 43.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.33
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 50.71
ACD/KOC (pH 5.5): 578.23
ACD/LogD (pH 7.4): 2.55
ACD/BCF (pH 7.4): 50.71
ACD/KOC (pH 7.4): 578.23
Polar Surface Area: 20 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 36.2±3.0 dyne/cm
Molar Volume: 154.8±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  242.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00511  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  805.7
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  649.76 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-006  atm-m3/mole
   Group Method:   5.23E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.628E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -4.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.818
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7672
   Biowin2 (Non-Linear Model)     :   0.0436
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9569  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7311  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7355
   Biowin6 (MITI Non-Linear Model):   0.5861
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.5099
 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):  0.652 Pa (0.00489 mm Hg)
  Log Koa (Koawin est  ): 6.818
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.6E-006 
       Octanol/air (Koa) model:  1.61E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000166 
       Mackay model           :  0.000368 
       Octanol/air (Koa) model:  0.000129 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.6632 E-12 cm3/molecule-sec
      Half-Life =     1.003 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.037 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000267 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.27
      Log Koc:  1.451 

 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 = 1.347 (BCF = 22.21)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  5.23E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1565  hours   (65.21 days)
    Half-Life from Model Lake : 1.719E+004  hours   (716.3 days)

 Removal In Wastewater Treatment:
    Total removal:               3.67  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.53  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       1.55            24.1         1000       
   Water     25              360          1000       
   Soil      73.3            720          1000       
   Sediment  0.227           3.24e+003    0          
     Persistence Time: 491 hr

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