ChemSpider 2D Image | 4-Heptanamine | C7H17N

4-Heptanamine

  • Molecular FormulaC7H17N
  • Average mass115.217 Da
  • Monoisotopic mass115.136101 Da
  • ChemSpider ID35428

More details:






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

4-Heptanamin [German] [ACD/IUPAC Name]
4-Heptanamine [ACD/Index Name] [ACD/IUPAC Name]
4-Heptanamine [French] [ACD/IUPAC Name]
heptan-4-amine
[16751-59-0]
16751-59-0 [RN]
1-Propylbutanamine
1-propylbutylamine
240-814-5 [EINECS]
4-04-00-00745 [Beilstein]
More...

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

BRN 1697157 [DBID]
MFCD00014814 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 139.5±0.0 °C at 760 mmHg
Vapour Pressure: 6.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 37.7±3.0 kJ/mol
Flash Point: 41.3±13.0 °C
Index of Refraction: 1.426
Molar Refractivity: 38.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.34
ACD/LogD (pH 5.5): -0.72
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 26 Å2
Polarizability: 15.1±0.5 10-24cm3
Surface Tension: 26.8±3.0 dyne/cm
Molar Volume: 148.1±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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  143.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -32.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.5  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  139.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.313e+004
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9061.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.15E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.505E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -2.770  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.000
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8465
   Biowin2 (Non-Linear Model)     :   0.9229
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9690  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7248  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5505
   Biowin6 (MITI Non-Linear Model):   0.6392
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7923
 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):  797 Pa (5.98 mm Hg)
  Log Koa (Koawin est  ): 5.000
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.76E-009 
       Octanol/air (Koa) model:  2.45E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.36E-007 
       Mackay model           :  3.01E-007 
       Octanol/air (Koa) model:  1.96E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.7540 E-12 cm3/molecule-sec
      Half-Life =     0.199 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.388 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.18E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  334.3
      Log Koc:  2.524 

 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 = 1.021 (BCF = 10.49)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      16.24  hours
    Half-Life from Model Lake :      267.2  hours   (11.13 days)

 Removal In Wastewater Treatment:
    Total removal:               4.66  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.38  percent
    Total to Air:                2.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.662           4.78         1000       
   Water     28.6            360          1000       
   Soil      70.6            720          1000       
   Sediment  0.133           3.24e+003    0          
     Persistence Time: 393 hr




                    

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