ChemSpider 2D Image | Methyl 7-aminoheptanoate | C8H17NO2

Methyl 7-aminoheptanoate

  • Molecular FormulaC8H17NO2
  • Average mass159.226 Da
  • Monoisotopic mass159.125931 Da
  • ChemSpider ID9259305

More details:






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

7-Aminoheptanoate de méthyle [French] [ACD/IUPAC Name]
7-Aminoheptanoicacid methyl ester
7-Amino-heptanoicacidmethylester
Heptanoic acid, 7-amino-, methyl ester [ACD/Index Name]
Methyl 7-aminoheptanoate [ACD/IUPAC Name]
Methyl-7-aminoheptanoat [German] [ACD/IUPAC Name]
[39979-08-3]
17994-94-4 [RN]
29840-65-1 [RN]
39979-08-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 211.4±23.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.8±3.0 kJ/mol
Flash Point: 80.7±20.1 °C
Index of Refraction: 1.442
Molar Refractivity: 44.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.88
ACD/LogD (pH 5.5): -2.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 52 Å2
Polarizability: 17.6±0.5 10-24cm3
Surface Tension: 33.7±3.0 dyne/cm
Molar Volume: 167.7±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) =  1.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  223.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.111  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.869e+004
       log Kow used: 1.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28133 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.44E-008  atm-m3/mole
   Group Method:   1.34E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.776E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.36  (KowWin est)
  Log Kaw used:  -5.517  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.877
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9998
   Biowin2 (Non-Linear Model)     :   0.9974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0119  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8902  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9124
   Biowin6 (MITI Non-Linear Model):   0.9362
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2616
 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):  13.9 Pa (0.104 mm Hg)
  Log Koa (Koawin est  ): 6.877
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E-007 
       Octanol/air (Koa) model:  1.85E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.81E-006 
       Mackay model           :  1.73E-005 
       Octanol/air (Koa) model:  0.000148 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.9100 E-12 cm3/molecule-sec
      Half-Life =     0.282 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.386 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.26E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  103
      Log Koc:  2.013 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.634E-002  L/mol-sec
  Kb Half-Life at pH 8:     120.916  days   
  Kb Half-Life at pH 7:       3.310  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.345 (BCF = 2.215)
       log Kow used: 1.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.514E+004  hours   (2297 days)
    Half-Life from Model Lake : 6.016E+005  hours   (2.507E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.211           6.77         1000       
   Water     33.2            360          1000       
   Soil      66.5            720          1000       
   Sediment  0.074           3.24e+003    0          
     Persistence Time: 541 hr




                    

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