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ChemSpider 2D Image | 3-Cyanopropanoic acid | C4H5NO2

3-Cyanopropanoic acid

  • Molecular FormulaC4H5NO2
  • Average mass99.088 Da
  • Monoisotopic mass99.032028 Da
  • ChemSpider ID231083

More details:

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

16051-87-9 [RN]
3-Cyanopropanoic acid [ACD/IUPAC Name]
3-Cyanpropansäure [German] [ACD/IUPAC Name]
Acide 3-cyanopropanoïque [French] [ACD/IUPAC Name]
MFCD00233974 [MDL number]
Propanoic acid, 3-cyano- [ACD/Index Name]
[16051-87-9] [RN]
3-CYANOPROPANOIC ACID|3-CYANOPROPANOIC ACID
3-CYANOPROPANOICACID
3-Cyanopropionic Acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
NSC97378 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 313.5±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 61.0±6.0 kJ/mol
    Flash Point: 143.4±23.2 °C
    Index of Refraction: 1.447
    Molar Refractivity: 22.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.64
    ACD/LogD (pH 5.5): -2.23
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.90
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 61 Å2
    Polarizability: 8.7±0.5 10-24cm3
    Surface Tension: 51.7±3.0 dyne/cm
    Molar Volume: 82.6±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) =  -0.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  245.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  48.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0205  (Modified Grain method)
    Subcooled liquid VP: 0.0339 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):  3.486e+005
       log Kow used: -0.40 (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:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.02E-010  atm-m3/mole
   Group Method:   3.70E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.667E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.40  (KowWin est)
  Log Kaw used:  -7.908  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.508
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0801
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2624  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0251  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7690
   Biowin6 (MITI Non-Linear Model):   0.8691
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0748
 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):  4.52 Pa (0.0339 mm Hg)
  Log Koa (Koawin est  ): 7.508
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.64E-007 
       Octanol/air (Koa) model:  7.91E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.4E-005 
       Mackay model           :  5.31E-005 
       Octanol/air (Koa) model:  0.000632 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8223 E-12 cm3/molecule-sec
      Half-Life =    13.007 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.85E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -0.40 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.575E+007  hours   (6.563E+005 days)
    Half-Life from Model Lake : 1.718E+008  hours   (7.16E+006 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       0.0013          312          1000       
   Water     34.3            208          1000       
   Soil      65.6            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 388 hr

    Click to predict properties on the Chemicalize site


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