ChemSpider 2D Image | 1-Heptanaminium | C7H18N

1-Heptanaminium

  • Molecular FormulaC7H18N
  • Average mass116.224 Da
  • Monoisotopic mass116.143379 Da
  • ChemSpider ID11201472

  • Charge - Charge

More details:

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

1-Heptanamine, conjugate acid [ACD/Index Name]
1-Heptanaminium [ACD/IUPAC Name]
1-Heptanaminium [German] [ACD/IUPAC Name]
1-Heptanaminium [French] [ACD/IUPAC Name]
heptylammonium
n-Heptylamine

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

Density:
Boiling Point: 156.4±3.0 °C at 760 mmHg
Vapour Pressure: 2.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.3±3.0 kJ/mol
Flash Point: 35.0±0.0 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.52
ACD/LogD (pH 5.5): -0.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 28 Å2
Polarizability:
Surface Tension:
Molar Volume:

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.31
    Log Kow (Exper. database match) =  2.57
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  157.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -21.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.03  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -18 deg C
    BP  (exp database):  156 deg C
    VP  (exp database):  2.74E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6791
       log Kow used: 2.57 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5407.1 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:   4.88E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.764E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.57  (exp database)
  Log Kaw used:  -2.770  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.340
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9550
   Biowin2 (Non-Linear Model)     :   0.9870
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2673  (days-weeks  )
   Biowin4 (Primary Survey Model) :   3.9939  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6996
   Biowin6 (MITI Non-Linear Model):   0.8192
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7720
 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):  365 Pa (2.74 mm Hg)
  Log Koa (Koawin est  ): 5.340
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.21E-009 
       Octanol/air (Koa) model:  5.37E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.97E-007 
       Mackay model           :  6.57E-007 
       Octanol/air (Koa) model:  4.3E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.6523 E-12 cm3/molecule-sec
      Half-Life =     0.277 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.321 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.77E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  380.7
      Log Koc:  2.581 

 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 = 1.279 (BCF = 19.01)
       log Kow used: 2.57 (expkow database)

 Volatilization from Water:
    Henry LC:  4.88E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      13.97  hours
    Half-Life from Model Lake :      242.4  hours   (10.1 days)

 Removal In Wastewater Treatment:
    Total removal:               5.77  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.15  percent
    Total to Air:                2.52  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.24            6.64         1000       
   Water     27.8            208          1000       
   Soil      70.8            416          1000       
   Sediment  0.181           1.87e+003    0          
     Persistence Time: 263 hr

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