ChemSpider 2D Image | Z-1H-pyrazole-1-carboxamidine | C12H12N4O2

Z-1H-pyrazole-1-carboxamidine

  • Molecular FormulaC12H12N4O2
  • Average mass244.249 Da
  • Monoisotopic mass244.096024 Da
  • ChemSpider ID4380885

More details:

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

[Amino(1H-pyrazol-1-yl)méthylène]carbamate de benzyle [French] [ACD/IUPAC Name]
152120-62-2 [RN]
Benzyl (imino(1H-pyrazol-1-yl)methyl)carbamate
Benzyl [amino(1H-pyrazol-1-yl)methylene]carbamate [ACD/IUPAC Name]
Benzyl N-[imino(1-pyrazolyl)methyl]carbamate
Benzyl-[amino(1H-pyrazol-1-yl)methylen]carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-(amino-1H-pyrazol-1-ylmethylene)-, phenylmethyl ester [ACD/Index Name]
MFCD00274657 [MDL number]
N-(Benzyloxycarbonyl)-1H-pyrazole-1-carboxamidine
Z-1H-pyrazole-1-carboxamidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

452661_ALDRICH [DBID]
CCRIS 4693 [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: 430.7±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.6±3.0 kJ/mol
Flash Point: 214.3±26.8 °C
Index of Refraction: 1.624
Molar Refractivity: 67.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.90
ACD/LogD (pH 5.5): 1.15
ACD/BCF (pH 5.5): 4.40
ACD/KOC (pH 5.5): 100.54
ACD/LogD (pH 7.4): 1.15
ACD/BCF (pH 7.4): 4.40
ACD/KOC (pH 7.4): 100.54
Polar Surface Area: 83 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 53.9±7.0 dyne/cm
Molar Volume: 189.6±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) =  0.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.02E-006  (Modified Grain method)
    Subcooled liquid VP: 3.91E-005 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):  4171
       log Kow used: 0.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26055 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.25E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.327E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.92  (KowWin est)
  Log Kaw used:  -11.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.956
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7594
   Biowin2 (Non-Linear Model)     :   0.7924
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6814  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5002  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0045
   Biowin6 (MITI Non-Linear Model):   0.0244
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2835
 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):  0.00521 Pa (3.91E-005 mm Hg)
  Log Koa (Koawin est  ): 11.956
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000575 
       Octanol/air (Koa) model:  0.222 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0204 
       Mackay model           :  0.044 
       Octanol/air (Koa) model:  0.947 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.3283 E-12 cm3/molecule-sec
      Half-Life =     0.161 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.935 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0322 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.545E+004
      Log Koc:  4.189 

 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: 0.92 (estimated)

 Volatilization from Water:
    Henry LC:  2.25E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.067E+009  hours   (1.694E+008 days)
    Half-Life from Model Lake : 4.436E+010  hours   (1.849E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       3.02e-006       3.87         1000       
   Water     41.5            900          1000       
   Soil      58.4            1.8e+003     1000       
   Sediment  0.0862          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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