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ChemSpider 2D Image | (1E)-Propanimidamide | C3H8N2

(1E)-Propanimidamide

  • Molecular FormulaC3H8N2
  • Average mass72.109 Da
  • Monoisotopic mass72.068748 Da
  • ChemSpider ID367512

More details:

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

(1E)-Propanimidamid [German] [ACD/IUPAC Name]
(1E)-Propanimidamide [ACD/IUPAC Name]
(1E)-Propanimidamide [French] [ACD/IUPAC Name]
Propanimidamide [French] [ACD/Index Name] [ACD/IUPAC Name]
Propanimidamide, (1E)- [ACD/Index Name]
[39800-84-5] [RN]
MFCD00939262 [MDL number]
Mpro-x0991
propanamidine
Propaneimidamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC66911 [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: 90.8±23.0 °C at 760 mmHg
    Vapour Pressure: 55.3±0.2 mmHg at 25°C
    Enthalpy of Vaporization: 33.1±3.0 kJ/mol
    Flash Point: 8.7±22.6 °C
    Index of Refraction: 1.463
    Molar Refractivity: 20.0±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 3
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -0.77
    ACD/LogD (pH 5.5): -2.24
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.24
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 50 Å2
    Polarizability: 7.9±0.5 10-24cm3
    Surface Tension: 35.1±7.0 dyne/cm
    Molar Volume: 72.7±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) =  -2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  134.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -16.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.01  (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: -2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4551e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.01E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.600E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.03  (KowWin est)
  Log Kaw used:  -4.785  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.755
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7132
   Biowin2 (Non-Linear Model)     :   0.8792
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0398  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7437  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5474
   Biowin6 (MITI Non-Linear Model):   0.7095
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7825
 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):  985 Pa (7.39 mm Hg)
  Log Koa (Koawin est  ): 2.755
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.04E-009 
       Octanol/air (Koa) model:  1.4E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.1E-007 
       Mackay model           :  2.44E-007 
       Octanol/air (Koa) model:  1.12E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.3161 E-12 cm3/molecule-sec
      Half-Life =     0.479 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.752 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.77E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  50.86
      Log Koc:  1.706 

 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: -2.03 (estimated)

 Volatilization from Water:
    Henry LC:  4.01E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1241  hours   (51.7 days)
    Half-Life from Model Lake : 1.361E+004  hours   (566.9 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.31            11.5         1000       
   Water     46.9            360          1000       
   Soil      51.7            720          1000       
   Sediment  0.0858          3.24e+003    0          
     Persistence Time: 359 hr

    Click to predict properties on the Chemicalize site


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