ChemSpider 2D Image | Octodrine | C8H19N

Octodrine

  • Molecular FormulaC8H19N
  • Average mass129.243 Da
  • Monoisotopic mass129.151749 Da
  • ChemSpider ID10517

More details:



Featured data source



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

227-796-4 [EINECS]
2474
2-Heptanamine, 6-methyl- [ACD/Index Name]
3GQ9E911BI
543-82-8 [RN]
5984-58-7 [RN]
6-Methyl-2-heptanamin [German] [ACD/IUPAC Name]
6-Methyl-2-heptanamine [ACD/IUPAC Name]
6-Méthyl-2-heptanamine [French] [ACD/IUPAC Name]
6-Methylheptan-2-Amine
More...

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

08469_FLUKA [DBID]
AIDS155919 [DBID]
AIDS-155919 [DBID]
BRN 1209250 [DBID]
D161292_ALDRICH [DBID]
MFCD00008092 [DBID]
NSC27116 [DBID]
S-51 [DBID]
SKF 51 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 155.0±0.0 °C at 760 mmHg
Vapour Pressure: 3.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 39.2±3.0 kJ/mol
Flash Point: 48.9±0.0 °C
Index of Refraction: 1.429
Molar Refractivity: 42.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.69
ACD/LogD (pH 5.5): -0.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 26 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 26.5±3.0 dyne/cm
Molar Volume: 165.0±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) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  152.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -32.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.18  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  155 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5123
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4946.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.51E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.056E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -2.647  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.297
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8398
   Biowin2 (Non-Linear Model)     :   0.9075
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9380  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7045  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4091
   Biowin6 (MITI Non-Linear Model):   0.4151
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5209
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  387 Pa (2.9 mm Hg)
  Log Koa (Koawin est  ): 5.297
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.76E-009 
       Octanol/air (Koa) model:  4.86E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.8E-007 
       Mackay model           :  6.21E-007 
       Octanol/air (Koa) model:  3.89E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.3188 E-12 cm3/molecule-sec
      Half-Life =     0.213 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.551 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.5E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  493.3
      Log Koc:  2.693 

 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 = 1.342 (BCF = 21.99)
       log Kow used: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  5.51E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      13.24  hours
    Half-Life from Model Lake :      239.8  hours   (9.99 days)

 Removal In Wastewater Treatment:
    Total removal:               6.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.43  percent
    Total to Air:                2.80  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.653           5.1          1000       
   Water     24.8            360          1000       
   Soil      74.3            720          1000       
   Sediment  0.222           3.24e+003    0          
     Persistence Time: 418 hr




                    

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