ChemSpider 2D Image | (Z)-dehydrobutyrine | C4H7NO2

(Z)-dehydrobutyrine

  • Molecular FormulaC4H7NO2
  • Average mass101.104 Da
  • Monoisotopic mass101.047676 Da
  • ChemSpider ID4952645

  • Double-bond stereo - Double-bond stereo

More details:

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

(Z)-dehydrobutyrine
(2Z)-2-Amino-2-butenoic acid [ACD/IUPAC Name]
(2Z)-2-Amino-2-butensäure [German] [ACD/IUPAC Name]
(2Z)-dehydrobutyrine
(Z)-2-aminobutenoic acid
2-aminobut-2-enoic acid
2-Butenoic acid, 2-amino-, (2Z)- [ACD/Index Name]
2-Butenoic acid, 2-amino-, (Z)-
71018-10-5 [RN]
Acide (2Z)-2-amino-2-buténoïque [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

66QL1S96RM [DBID]
UNII:66QL1S96RM [DBID]
  • Miscellaneous

    • Chemical Class:

      A 2,3-dehydroamino acid resulting from the formal elimination of water from the side-chain of threonine. ChEBI CHEBI:18820

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

Density: 1.2±0.1 g/cm3
Boiling Point: 259.2±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 54.7±6.0 kJ/mol
Flash Point: 110.5±22.6 °C
Index of Refraction: 1.505
Molar Refractivity: 25.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.09
ACD/LogD (pH 5.5): -2.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 63 Å2
Polarizability: 10.1±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 86.3±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) =  -2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.9E-008  (Modified Grain method)
    Subcooled liquid VP: 8.65E-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):  1.592e+005
       log Kow used: -2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61090 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 :   1.94E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.423E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.58  (KowWin est)
  Log Kaw used:  -7.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.521
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9259
   Biowin2 (Non-Linear Model)     :   0.9653
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3648  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1307  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6324
   Biowin6 (MITI Non-Linear Model):   0.6236
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0471
 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):  0.00115 Pa (8.65E-006 mm Hg)
  Log Koa (Koawin est  ): 4.521
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0026 
       Octanol/air (Koa) model:  8.15E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0859 
       Mackay model           :  0.172 
       Octanol/air (Koa) model:  6.52E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.9050 E-12 cm3/molecule-sec
      Half-Life =     0.268 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.216 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): 0.129 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.75
      Log Koc:  0.439 

 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: -2.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.035E+005  hours   (1.264E+004 days)
    Half-Life from Model Lake : 3.311E+006  hours   (1.379E+005 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       0.0739          5.08         1000       
   Water     35.1            208          1000       
   Soil      64.7            416          1000       
   Sediment  0.0608          1.87e+003    0          
     Persistence Time: 369 hr

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