ChemSpider 2D Image | 3-AP | C3H5N3

3-AP

  • Molecular FormulaC3H5N3
  • Average mass83.092 Da
  • Monoisotopic mass83.048347 Da
  • ChemSpider ID67140

More details:

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

1225387-53-0 [RN]
1820-80-0 [RN]
1H-pyrazol-3-amine [ACD/Index Name] [ACD/IUPAC Name]
1H-Pyrazol-3-amine [French] [ACD/Index Name] [ACD/IUPAC Name]
1H-Pyrazol-5-amin [German] [ACD/IUPAC Name]
1H-Pyrazol-5-amine [ACD/Index Name] [ACD/IUPAC Name]
1H-Pyrazol-5-amine [French] [ACD/Index Name] [ACD/IUPAC Name]
217-338-1 [EINECS]
3-Aminopyrazole
3-AP
More...

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

MFCD00005236 [DBID]
09335_FLUKA [DBID]
106245 [DBID]
160644_ALDRICH [DBID]
CCRIS 4693 [DBID]
MFCD00070750 [DBID]
MFCD01693729 [DBID]
NSC 76122 [DBID]
NSC76122 [DBID]
ZINC04674340 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 334.5±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.7±3.0 kJ/mol
Flash Point: 182.6±7.6 °C
Index of Refraction: 1.648
Molar Refractivity: 23.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.29
ACD/LogD (pH 5.5): -0.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.94
ACD/LogD (pH 7.4): -0.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.27
Polar Surface Area: 55 Å2
Polarizability: 9.1±0.5 10-24cm3
Surface Tension: 76.1±3.0 dyne/cm
Molar Volume: 63.3±3.0 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) =  -0.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  246.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0165  (Modified Grain method)
    Subcooled liquid VP: 0.0317 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):  6.978e+005
       log Kow used: -0.86 (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:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.585E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.86  (KowWin est)
  Log Kaw used:  -7.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.415
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4742
   Biowin2 (Non-Linear Model)     :   0.4805
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8806  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6195  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3237
   Biowin6 (MITI Non-Linear Model):   0.2975
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3674
 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):  4.23 Pa (0.0317 mm Hg)
  Log Koa (Koawin est  ): 6.415
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.1E-007 
       Octanol/air (Koa) model:  6.38E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.56E-005 
       Mackay model           :  5.68E-005 
       Octanol/air (Koa) model:  5.11E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.12E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.632
      Log Koc:  0.420 

 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: -0.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.105E+005  hours   (1.711E+004 days)
    Half-Life from Model Lake : 4.479E+006  hours   (1.866E+005 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       0.026           1.28         1000       
   Water     40.2            360          1000       
   Soil      59.7            720          1000       
   Sediment  0.0736          3.24e+003    0          
     Persistence Time: 528 hr

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