ChemSpider 2D Image | Fluoral-P | C5H9NO

Fluoral-P

  • Molecular FormulaC5H9NO
  • Average mass99.131 Da
  • Monoisotopic mass99.068413 Da
  • ChemSpider ID4511656
  • Double-bond stereo - Double-bond stereo


More details:






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

(3Z)-4-Amino-3-penten-2-on [German] [ACD/IUPAC Name]
(3Z)-4-Amino-3-penten-2-one [ACD/IUPAC Name]
(3Z)-4-Amino-3-pentén-2-one [French] [ACD/IUPAC Name]
(3Z)-4-aminopent-3-en-2-one
(Z)-4-aminopent-3-en-2-one
1118-66-7 [RN]
23652-84-8 [RN]
3-penten-2-one, 4-amino-
3-Penten-2-one, 4-amino-, (3Z)- [ACD/Index Name]
4-aminopent-3-en-2-one
More...

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

CCRIS 4693 [DBID]
NSC44500 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Orange Powder Novochemy [NC-07647]
    • Safety:

      20/21/36/37/39 Novochemy [NC-07647]
      36/37/38 Novochemy [NC-07647]
      GHS07; GHS09 Novochemy [NC-07647]
      H332; H403 Novochemy [NC-07647]
      Irritant/Air Sensitive/Store under inert gas/Keep Cold SynQuest 4356-1-06
      P305+P351+P338; P376; P270 Novochemy [NC-07647]
      R52/53 Novochemy [NC-07647]
      Warning Novochemy [NC-07647]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 179.1±23.0 °C at 760 mmHg
Vapour Pressure: 1.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.5±3.0 kJ/mol
Flash Point: 62.1±22.6 °C
Index of Refraction: 1.457
Molar Refractivity: 28.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.14
ACD/LogD (pH 5.5): -0.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.12
ACD/LogD (pH 7.4): -0.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 21.20
Polar Surface Area: 43 Å2
Polarizability: 11.4±0.5 10-24cm3
Surface Tension: 31.1±3.0 dyne/cm
Molar Volume: 105.3±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) =  -0.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  156.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -17.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.92  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -0.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.9052e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.81E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.809E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.59  (KowWin est)
  Log Kaw used:  -6.443  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.853
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8610
   Biowin2 (Non-Linear Model)     :   0.9053
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9821  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7258  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5753
   Biowin6 (MITI Non-Linear Model):   0.5696
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3888
 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):  355 Pa (2.66 mm Hg)
  Log Koa (Koawin est  ): 5.853
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.46E-009 
       Octanol/air (Koa) model:  1.75E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.06E-007 
       Mackay model           :  6.77E-007 
       Octanol/air (Koa) model:  1.4E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.1640 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.883 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.071250 E-17 cm3/molecule-sec
      Half-Life =     0.373 Days (at 7E11 mol/cm3)
      Half-Life =      8.955 Hrs
   Fraction sorbed to airborne particulates (phi): 4.91E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.199
      Log Koc:  0.914 

 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: -0.59 (estimated)

 Volatilization from Water:
    Henry LC:  8.81E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.617E+004  hours   (2757 days)
    Half-Life from Model Lake : 7.219E+005  hours   (3.008E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.132           2.65         1000       
   Water     42              360          1000       
   Soil      57.8            720          1000       
   Sediment  0.077           3.24e+003    0          
     Persistence Time: 467 hr




                    

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