ChemSpider 2D Image | Methyl, 2-fluoromethyl-2,5-diamino-3-pentenoate | C7H13FN2O2

Methyl, 2-fluoromethyl-2,5-diamino-3-pentenoate

  • Molecular FormulaC7H13FN2O2
  • Average mass176.189 Da
  • Monoisotopic mass176.096100 Da
  • ChemSpider ID4943130
  • Double-bond stereo - Double-bond stereo


More details:






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

(3E)-2,5-Diamino-2-(fluorométhyl)-3-penténoate de méthyle [French] [ACD/IUPAC Name]
2,5-Diamino-2-(fluoromethyl)-3-pentenoic acid methyl ester
3-Pentenoic acid, 2,5-diamino-2-(fluoromethyl)-, methyl ester, (3E)- [ACD/Index Name]
Methyl (3E)-2,5-diamino-2-(fluoromethyl)-3-pentenoate [ACD/IUPAC Name]
Methyl-(3E)-2,5-diamino-2-(fluormethyl)-3-pentenoat [German] [ACD/IUPAC Name]
Methyl, 2-fluoromethyl-2,5-diamino-3-pentenoate
107742-04-1 [RN]
2-(Fluoromethyl)dehydroornithine methyl ester
96681-91-3 [RN]
METHYL (3E)-2,5-DIAMINO-2-(FLUOROMETHYL)PENT-3-ENOATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS030966 [DBID]
AIDS-030966 [DBID]
Mdl 72403 [DBID]
Mdl-72403 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 276.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.5±3.0 kJ/mol
Flash Point: 120.8±27.3 °C
Index of Refraction: 1.477
Molar Refractivity: 43.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.27
ACD/LogD (pH 5.5): -3.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 78 Å2
Polarizability: 17.2±0.5 10-24cm3
Surface Tension: 39.1±3.0 dyne/cm
Molar Volume: 154.0±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) =  -0.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  242.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  52.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0216  (Modified Grain method)
    Subcooled liquid VP: 0.0389 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):  1e+006
       log Kow used: -0.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   2.01E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.008E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.99  (KowWin est)
  Log Kaw used:  -8.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.095
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9616
   Biowin2 (Non-Linear Model)     :   0.9938
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7868  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7556  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7949
   Biowin6 (MITI Non-Linear Model):   0.0343
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8536
 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):  5.19 Pa (0.0389 mm Hg)
  Log Koa (Koawin est  ): 7.095
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.78E-007 
       Octanol/air (Koa) model:  3.05E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.09E-005 
       Mackay model           :  4.63E-005 
       Octanol/air (Koa) model:  0.000244 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.4118 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  94.0118 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.485 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.365 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 3.36E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  111
      Log Koc:  2.045 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.186E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.551  years  
  Kb Half-Life at pH 7:      35.505  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.866E+006  hours   (1.611E+005 days)
    Half-Life from Model Lake : 4.218E+007  hours   (1.757E+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       0.00468         2.8          1000       
   Water     39.1            360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0715          3.24e+003    0          
     Persistence Time: 575 hr




                    

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