ChemSpider 2D Image | Isopropyl 3-aminocrotonate | C7H13NO2

Isopropyl 3-aminocrotonate

  • Molecular FormulaC7H13NO2
  • Average mass143.184 Da
  • Monoisotopic mass143.094635 Da
  • ChemSpider ID9312387

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-3-Amino-2-buténoate d'isopropyle [French] [ACD/IUPAC Name]
14205-46-0 [RN]
2-Butenoic acid, 3-amino-, 1-methylethyl ester, (2Z)- [ACD/Index Name]
Isopropyl (2Z)-3-amino-2-butenoate [ACD/IUPAC Name]
Isopropyl (2Z)-3-aminobut-2-enoate
Isopropyl 3-aminocrotonate
Isopropyl-(2Z)-3-amino-2-butenoat [German] [ACD/IUPAC Name]
MFCD00134272 [MDL number]
(1S,2R,3S,5R)-3-(Benzyloxy)-2-((benzyloxy)methyl)-6-oxabicyclo[3.1.0]hexane
[14205-46-0] [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, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 254.3±0.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.2±3.0 kJ/mol
    Flash Point: 92.2±0.0 °C
    Index of Refraction: 1.459
    Molar Refractivity: 39.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.74
    ACD/LogD (pH 5.5): 0.65
    ACD/BCF (pH 5.5): 1.61
    ACD/KOC (pH 5.5): 42.06
    ACD/LogD (pH 7.4): 0.88
    ACD/BCF (pH 7.4): 2.74
    ACD/KOC (pH 7.4): 71.39
    Polar Surface Area: 52 Å2
    Polarizability: 15.7±0.5 10-24cm3
    Surface Tension: 32.1±3.0 dyne/cm
    Molar Volume: 145.0±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) =  0.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  192.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -7.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.523  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.376e+005
       log Kow used: 0.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3081e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.49E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.147E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.63  (KowWin est)
  Log Kaw used:  -5.649  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.279
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0074
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0474  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9134  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6199
   Biowin6 (MITI Non-Linear Model):   0.6320
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7071
 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):  63.6 Pa (0.477 mm Hg)
  Log Koa (Koawin est  ): 6.279
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.72E-008 
       Octanol/air (Koa) model:  4.67E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.7E-006 
       Mackay model           :  3.77E-006 
       Octanol/air (Koa) model:  3.73E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.8236 E-12 cm3/molecule-sec
      Half-Life =     0.250 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.997 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 2.74E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  39.23
      Log Koc:  1.594 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.688E-003  L/mol-sec
  Kb Half-Life at pH 8:       4.685  years  
  Kb Half-Life at pH 7:      46.848  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.63 (estimated)

 Volatilization from Water:
    Henry LC:  5.49E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.276E+004  hours   (531.8 days)
    Half-Life from Model Lake : 1.393E+005  hours   (5805 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.429           4.8          1000       
   Water     42.9            360          1000       
   Soil      56.6            720          1000       
   Sediment  0.0817          3.24e+003    0          
     Persistence Time: 406 hr

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