ChemSpider 2D Image | 7-Aminoheptanoic acid | C7H15NO2

7-Aminoheptanoic acid

  • Molecular FormulaC7H15NO2
  • Average mass145.199 Da
  • Monoisotopic mass145.110275 Da
  • ChemSpider ID12991

More details:

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

213-197-5 [EINECS]
7-Aminoheptanoic acid [ACD/IUPAC Name]
7-Aminoheptansäure [German] [ACD/IUPAC Name]
7-Aminooenanthic acid
929-17-9 [RN]
Acide 7-aminoheptanoïque [French] [ACD/IUPAC Name]
Heptanoic acid, 7-amino- [ACD/Index Name]
MFCD00008242 [MDL number]
[929-17-9] [RN]
159991-07-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

B10HJX2T48 [DBID]
MJ1770000 [DBID]
011 [DBID]
08045_FLUKA [DBID]
284637_ALDRICH [DBID]
BRN 0906887 [DBID]
CCRIS 4693 [DBID]
NSC 59008 [DBID]
NSC59008 [DBID]
UNII:B10HJX2T48 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 270.6±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 56.0±6.0 kJ/mol
Flash Point: 117.5±22.6 °C
Index of Refraction: 1.468
Molar Refractivity: 39.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.42
ACD/LogD (pH 5.5): -3.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 63 Å2
Polarizability: 15.7±0.5 10-24cm3
Surface Tension: 41.5±3.0 dyne/cm
Molar Volume: 142.4±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) =  -2.13
    Log Kow (Exper. database match) =  -3.03
       Exper. Ref:  Tsai,RS et al. (1991)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-009  (Modified Grain method)
    Subcooled liquid VP: 1.24E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.621e+005
       log Kow used: -3.03 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.165e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-010  atm-m3/mole
   Group Method:   3.38E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.456E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.03  (exp database)
  Log Kaw used:  -8.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.993
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9049
   Biowin2 (Non-Linear Model)     :   0.9370
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2673  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0671  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7911
   Biowin6 (MITI Non-Linear Model):   0.8533
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3561
 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):  0.000165 Pa (1.24E-006 mm Hg)
  Log Koa (Koawin est  ): 4.993
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0181 
       Octanol/air (Koa) model:  2.42E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.396 
       Mackay model           :  0.592 
       Octanol/air (Koa) model:  1.93E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.7178 E-12 cm3/molecule-sec
      Half-Life =     0.276 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.315 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.494 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.25
      Log Koc:  1.284 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -3.03 (expkow database)

 Volatilization from Water:
    Henry LC:  3.38E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.087E+007  hours   (8.697E+005 days)
    Half-Life from Model Lake : 2.277E+008  hours   (9.488E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00307         6.63         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0597          1.87e+003    0          
     Persistence Time: 387 hr

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