ChemSpider 2D Image | AY3157500 | C4H9N3O2

AY3157500

  • Molecular FormulaC4H9N3O2
  • Average mass131.133 Da
  • Monoisotopic mass131.069473 Da
  • ChemSpider ID61020

More details:

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

206-530-0 [EINECS]
353-09-3 [RN]
3-carbamimidamidopropanoic acid
3-Guanidinopropionic Acid
AY3157500
b-Guanidinopropionate
guanidinopropionic acid
β-Guanidinopropionic acid
N-(aminoiminomethyl)-β-alanine
N-(Aminomethyl)-β-alanine
More...

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

1705262 [DBID]
MFCD00045939 [DBID]
UL1984YRKA [DBID]
C03065 [DBID]
CHEBI:15968 [DBID]
G6878_SIGMA [DBID]
UNII:UL1984YRKA [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 299.1±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 59.3±6.0 kJ/mol
    Flash Point: 134.7±27.9 °C
    Index of Refraction: 1.575
    Molar Refractivity: 29.6±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 5
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: -1.68
    ACD/LogD (pH 5.5): -3.59
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.87
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 99 Å2
    Polarizability: 11.7±0.5 10-24cm3
    Surface Tension: 65.0±7.0 dyne/cm
    Molar Volume: 89.5±7.0 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) =  -1.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  286.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00112  (Modified Grain method)
    Subcooled liquid VP: 0.00404 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: -1.34 (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-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.07E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.933E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.34  (KowWin est)
  Log Kaw used:  -13.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.343
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7578
   Biowin2 (Non-Linear Model)     :   0.8569
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2740  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0441  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6020
   Biowin6 (MITI Non-Linear Model):   0.6756
 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):  0.539 Pa (0.00404 mm Hg)
  Log Koa (Koawin est  ): 12.343
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.57E-006 
       Octanol/air (Koa) model:  0.541 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000201 
       Mackay model           :  0.000445 
       Octanol/air (Koa) model:  0.977 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.5304 E-12 cm3/molecule-sec
      Half-Life =     0.240 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.882 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000323 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.573
      Log Koc:  0.818 

 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: -1.34 (estimated)

 Volatilization from Water:
    Henry LC:  5.07E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.322E+012  hours   (5.51E+010 days)
    Half-Life from Model Lake : 1.443E+013  hours   (6.011E+011 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       1.79e-008       5.76         1000       
   Water     34.4            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

    Click to predict properties on the Chemicalize site


    Advertisement