ChemSpider 2D Image | N-Boc-1H-pyrazole-1-carboxamidine | C9H14N4O2

N-Boc-1H-pyrazole-1-carboxamidine

  • Molecular FormulaC9H14N4O2
  • Average mass210.233 Da
  • Monoisotopic mass210.111679 Da
  • ChemSpider ID3129911

More details:

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

[Amino(1H-pyrazol-1-yl)méthylène]carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
152120-61-1 [RN]
2-Methyl-2-propanyl [amino(1H-pyrazol-1-yl)methylene]carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-[amino(1H-pyrazol-1-yl)methylen]carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-(amino-1H-pyrazol-1-ylmethylene)-, 1,1-dimethylethyl ester [ACD/Index Name]
MFCD00216663 [MDL number]
N-(t-Butoxycarbonyl)-1H-pyrazole-1-carboxamidine
N-(tert-Butoxycarbonyl)-1H-pyrazole-1-carboxamidine
N-Boc-1H-pyrazole-1-carboxamidine
tert-butyl [(1E)-amino(1H-pyrazol-1-yl)methylene]carbamate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

442011_ALDRICH [DBID]
CCRIS 4693 [DBID]
ChemDiv3_001099 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 326.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.8±3.0 kJ/mol
Flash Point: 151.1±23.2 °C
Index of Refraction: 1.559
Molar Refractivity: 55.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.36
ACD/LogD (pH 5.5): 0.84
ACD/BCF (pH 5.5): 2.57
ACD/KOC (pH 5.5): 68.36
ACD/LogD (pH 7.4): 0.84
ACD/BCF (pH 7.4): 2.57
ACD/KOC (pH 7.4): 68.36
Polar Surface Area: 83 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 44.3±7.0 dyne/cm
Molar Volume: 172.5±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) =  0.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  307.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000293  (Modified Grain method)
    Subcooled liquid VP: 0.00132 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):  1.253e+004
       log Kow used: 0.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6803e+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 :   6.52E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.469E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.57  (KowWin est)
  Log Kaw used:  -9.574  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.144
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4635
   Biowin2 (Non-Linear Model)     :   0.1545
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5225  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3910  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1802
   Biowin6 (MITI Non-Linear Model):   0.0615
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0232
 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):  0.176 Pa (0.00132 mm Hg)
  Log Koa (Koawin est  ): 10.144
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7E-005 
       Octanol/air (Koa) model:  0.00342 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000615 
       Mackay model           :  0.00136 
       Octanol/air (Koa) model:  0.215 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.5018 E-12 cm3/molecule-sec
      Half-Life =     0.186 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.232 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1563
      Log Koc:  3.194 

 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: 0.57 (estimated)

 Volatilization from Water:
    Henry LC:  6.52E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.302E+008  hours   (5.425E+006 days)
    Half-Life from Model Lake :  1.42E+009  hours   (5.918E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       8.85e-005       4.46         1000       
   Water     44              900          1000       
   Soil      55.9            1.8e+003     1000       
   Sediment  0.0877          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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