ChemSpider 2D Image | acetamidine | C2H6N2

acetamidine

  • Molecular FormulaC2H6N2
  • Average mass58.082 Da
  • Monoisotopic mass58.053097 Da
  • ChemSpider ID60515

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Featured data source



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

143-37-3 [RN]
204-700-9 [EINECS]
acetamidine
Ethanimidamid [German] [ACD/IUPAC Name]
Ethanimidamide [ACD/Index Name] [ACD/IUPAC Name]
Éthanimidamide [French] [ACD/IUPAC Name]
124-42-5 [RN]
A-AMINO-A-IMINOETHANE ACETATE
Acetamidin
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

RK19732OQB [DBID]
MFCD00013017 [DBID]
NSC7595 [DBID]
SN 4455 [DBID]
UNII:RK19732OQB [DBID]
UNII-RK19732OQB [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 62.8±23.0 °C at 760 mmHg
Vapour Pressure: 175.7±0.1 mmHg at 25°C
Enthalpy of Vaporization: 30.5±3.0 kJ/mol
Flash Point: -8.2±22.6 °C
Index of Refraction: 1.459
Molar Refractivity: 15.4±0.5 cm3
#H bond acceptors: 2
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.30
ACD/LogD (pH 5.5): -2.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 50 Å2
Polarizability: 6.1±0.5 10-24cm3
Surface Tension: 36.3±7.0 dyne/cm
Molar Volume: 56.4±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) =  -2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  111.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -28.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  22.4  (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: -2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.0362e+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 :   3.02E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.712E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.52  (KowWin est)
  Log Kaw used:  -4.908  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.388
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7199
   Biowin2 (Non-Linear Model)     :   0.8988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0708  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7639  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5398
   Biowin6 (MITI Non-Linear Model):   0.7044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7565
 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):  2.81E+003 Pa (21.1 mm Hg)
  Log Koa (Koawin est  ): 2.388
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E-009 
       Octanol/air (Koa) model:  6E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.85E-008 
       Mackay model           :  8.53E-008 
       Octanol/air (Koa) model:  4.8E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.1673 E-12 cm3/molecule-sec
      Half-Life =     0.505 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.064 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.19E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.32
      Log Koc:  1.420 

 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: -2.52 (estimated)

 Volatilization from Water:
    Henry LC:  3.02E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1478  hours   (61.59 days)
    Half-Life from Model Lake : 1.619E+004  hours   (674.6 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       1.29            12.1         1000       
   Water     46.5            360          1000       
   Soil      52.1            720          1000       
   Sediment  0.085           3.24e+003    0          
     Persistence Time: 366 hr




                    

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