ChemSpider 2D Image | 2-aminoperimidine | C11H9N3

2-aminoperimidine

  • Molecular FormulaC11H9N3
  • Average mass183.209 Da
  • Monoisotopic mass183.079651 Da
  • ChemSpider ID100757

More details:






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

1H-Perimidin-2-amin [German] [ACD/IUPAC Name]
1H-Perimidin-2-amine [ACD/Index Name] [ACD/IUPAC Name]
1H-Périmidin-2-amine [French] [ACD/IUPAC Name]
249-264-0 [EINECS]
255-101-4 [EINECS]
2-aminoperimidine
40835-96-9 [RN]
1H,3H-Perimidin-2-ylideneamine
2-AMINOPERIMIDINE HBR HYDRATE
Aminoperimidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC155083 [DBID]
ZINC00066099 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 421.7±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.6±3.0 kJ/mol
Flash Point: 208.8±24.0 °C
Index of Refraction: 1.760
Molar Refractivity: 53.6±0.5 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.36
ACD/LogD (pH 5.5): -0.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.06
ACD/LogD (pH 7.4): 1.16
ACD/BCF (pH 7.4): 3.19
ACD/KOC (pH 7.4): 53.21
Polar Surface Area: 50 Å2
Polarizability: 21.3±0.5 10-24cm3
Surface Tension: 59.2±7.0 dyne/cm
Molar Volume: 130.3±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) =  -0.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.11E-008  (Modified Grain method)
    Subcooled liquid VP: 2.28E-006 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):  4.888e+004
       log Kow used: -0.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10117 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.15E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.507E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.08  (KowWin est)
  Log Kaw used:  -9.890  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.810
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4266
   Biowin2 (Non-Linear Model)     :   0.1824
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6593  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4750  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0587
   Biowin6 (MITI Non-Linear Model):   0.0366
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0143
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000304 Pa (2.28E-006 mm Hg)
  Log Koa (Koawin est  ): 9.810
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00987 
       Octanol/air (Koa) model:  0.00158 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.263 
       Mackay model           :  0.441 
       Octanol/air (Koa) model:  0.113 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.4617 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.999 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.352 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.032E+004
      Log Koc:  4.014 

 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: -0.08 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.516E+008  hours   (1.048E+007 days)
    Half-Life from Model Lake : 2.745E+009  hours   (1.144E+008 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       6.39e-005       2            1000       
   Water     45.9            900          1000       
   Soil      54              1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 980 hr




                    

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