ChemSpider 2D Image | N'-(1-isopropyl-1H-pyrazol-5-yl)-N-methylbenzenecarboximidamide | C14H18N4

N'-(1-isopropyl-1H-pyrazol-5-yl)-N-methylbenzenecarboximidamide

  • Molecular FormulaC14H18N4
  • Average mass242.320 Da
  • Monoisotopic mass242.153152 Da
  • ChemSpider ID5474458

More details:

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

1006463-43-9 [RN]
Benzenecarboximidamide, N'-methyl-N-[1-(1-methylethyl)-1H-pyrazol-5-yl]- [ACD/Index Name]
N'-(1-isopropyl-1H-pyrazol-5-yl)-N-methylbenzenecarboximidamide
N-(1-Isopropyl-1H-pyrazol-5-yl)-N'-methylbenzenecarboximidamide [ACD/IUPAC Name]
N-(1-Isopropyl-1H-pyrazol-5-yl)-N'-méthylbenzènecarboximidamide [French] [ACD/IUPAC Name]
N-(1-Isopropyl-1H-pyrazol-5-yl)-N'-methylbenzolcarboximidamid [German] [ACD/IUPAC Name]
N-methyl-N'-[1-(propan-2-yl)-1H-pyrazol-5-yl]benzenecarboximidamide
(Z)-N`-(2-ISOPROPYLPYRAZOL-3-YL)-N-METHYLBENZENECARBOXIMIDAMIDE
(Z)-N-METHYL-N`-[1-(PROPAN-2-YL)-1H-PYRAZOL-5-YL]BENZENECARBOXIMIDAMIDE
MFCD07344325
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04218405 [DBID]
ZINC06585926 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 402.8±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.4±3.0 kJ/mol
Flash Point: 197.4±23.7 °C
Index of Refraction: 1.582
Molar Refractivity: 74.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.87
ACD/LogD (pH 5.5): 0.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.03
ACD/LogD (pH 7.4): 1.25
ACD/BCF (pH 7.4): 2.41
ACD/KOC (pH 7.4): 25.77
Polar Surface Area: 42 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 38.5±7.0 dyne/cm
Molar Volume: 223.3±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000111 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):  12.66
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  96.956 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.73E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.728E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -7.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.510
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5265
   Biowin2 (Non-Linear Model)     :   0.3681
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5507  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3946  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1584
   Biowin6 (MITI Non-Linear Model):   0.0074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2961
 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):  0.0148 Pa (0.000111 mm Hg)
  Log Koa (Koawin est  ): 11.510
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000203 
       Octanol/air (Koa) model:  0.0794 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00727 
       Mackay model           :  0.016 
       Octanol/air (Koa) model:  0.864 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.4106 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.634 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0116 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2475
      Log Koc:  3.394 

 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 = 2.288 (BCF = 194)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  5.73E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.591E+006  hours   (6.628E+004 days)
    Half-Life from Model Lake : 1.735E+007  hours   (7.23E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       0.0039          1.27         1000       
   Water     11.5            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  2.05            8.1e+003     0          
     Persistence Time: 1.78e+003 hr

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