ChemSpider 2D Image | pentanimidamide | C5H12N2

pentanimidamide

  • Molecular FormulaC5H12N2
  • Average mass100.162 Da
  • Monoisotopic mass100.100044 Da
  • ChemSpider ID3311954

More details:

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

(1E)-Pentanimidamid [German] [ACD/IUPAC Name]
(1E)-Pentanimidamide [ACD/IUPAC Name]
(1E)-Pentanimidamide [French] [ACD/IUPAC Name]
109-51-3 [RN]
pentanimidamide [ACD/Index Name] [ACD/IUPAC Name]
Pentanimidamide [French] [ACD/Index Name] [ACD/IUPAC Name]
Pentanimidamide, (1E)- [ACD/Index Name]
[109-51-3] [RN]
1378577-25-3 [RN]
Pentamidin
More...

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

MFCD05663348 [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: 141.9±23.0 °C at 760 mmHg
    Vapour Pressure: 5.7±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 37.9±3.0 kJ/mol
    Flash Point: 39.6±22.6 °C
    Index of Refraction: 1.468
    Molar Refractivity: 29.2±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.29
    ACD/LogD (pH 5.5): -1.64
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.64
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 50 Å2
    Polarizability: 11.6±0.5 10-24cm3
    Surface Tension: 34.1±7.0 dyne/cm
    Molar Volume: 105.2±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) =  -1.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  178.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  7.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.099e+005
       log Kow used: -1.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17044 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.06E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.506E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.04  (KowWin est)
  Log Kaw used:  -4.540  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.500
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8083
   Biowin2 (Non-Linear Model)     :   0.9686
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2762  (days-weeks  )
   Biowin4 (Primary Survey Model) :   3.9723  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5628
   Biowin6 (MITI Non-Linear Model):   0.7195
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5168
 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):  126 Pa (0.945 mm Hg)
  Log Koa (Koawin est  ): 3.500
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.38E-008 
       Octanol/air (Koa) model:  7.76E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.6E-007 
       Mackay model           :  1.9E-006 
       Octanol/air (Koa) model:  6.21E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.1422 E-12 cm3/molecule-sec
      Half-Life =     0.425 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.105 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.38E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  173
      Log Koc:  2.238 

 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: -1.04 (estimated)

 Volatilization from Water:
    Henry LC:  7.06E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        831  hours   (34.62 days)
    Half-Life from Model Lake :       9149  hours   (381.2 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.82            10.2         1000       
   Water     43.1            208          1000       
   Soil      55              416          1000       
   Sediment  0.0747          1.87e+003    0          
     Persistence Time: 238 hr

    Click to predict properties on the Chemicalize site


    Advertisement