ChemSpider 2D Image | 3-Chloro-5-(3,4-dimethoxyphenyl)-N-(2-furylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide | C21H16ClF3N4O4

3-Chloro-5-(3,4-dimethoxyphenyl)-N-(2-furylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

  • Molecular FormulaC21H16ClF3N4O4
  • Average mass480.824 Da
  • Monoisotopic mass480.081207 Da
  • ChemSpider ID948549

More details:

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

3-Chlor-5-(3,4-dimethoxyphenyl)-N-(2-furylmethyl)-7-(trifluormethyl)pyrazolo[1,5-a]pyrimidin-2-carboxamid [German] [ACD/IUPAC Name]
3-Chloro-5-(3,4-dimethoxyphenyl)-N-(2-furylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide [ACD/IUPAC Name]
3-Chloro-5-(3,4-diméthoxyphényl)-N-(2-furylméthyl)-7-(trifluorométhyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine-2-carboxamide, 3-chloro-5-(3,4-dimethoxyphenyl)-N-(2-furanylmethyl)-7-(trifluoromethyl)- [ACD/Index Name]
[5-(3,4-dimethoxyphenyl)-3-chloro-7-(trifluoromethyl)(8-hydropyrazolo[1,5-a]pyrimidin-2-yl)]-N-(2-furylmethyl)carboxamide
3-Chloro-5-(3,4-dimethoxy-phenyl)-7-trifluoromethyl-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (furan-2-ylmethyl)-amide
3-chloro-5-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

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

BAS 01058968 [DBID]
BIM-0034527.P001 [DBID]
CBMicro_034504 [DBID]
ChemDiv1_011690 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.616
Molar Refractivity: 111.6±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.30
ACD/LogD (pH 5.5): 3.20
ACD/BCF (pH 5.5): 159.93
ACD/KOC (pH 5.5): 1314.44
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 124.67
ACD/KOC (pH 7.4): 1024.60
Polar Surface Area: 91 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 45.9±7.0 dyne/cm
Molar Volume: 319.6±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) =  4.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-013  (Modified Grain method)
    Subcooled liquid VP: 6.15E-011 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):  0.0953
       log Kow used: 4.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2117 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.075E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.68  (KowWin est)
  Log Kaw used:  -16.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.004
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2898
   Biowin2 (Non-Linear Model)     :   0.0132
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2466  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0739  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1403
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6125
 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):  8.2E-009 Pa (6.15E-011 mm Hg)
  Log Koa (Koawin est  ): 21.004
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  366 
       Octanol/air (Koa) model:  2.48E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.4046 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.914 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.774E+004
      Log Koc:  4.443 

 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 = 2.905 (BCF = 803.8)
       log Kow used: 4.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.107E+015  hours   (4.611E+013 days)
    Half-Life from Model Lake : 1.207E+016  hours   (5.031E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              65.05  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.46  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       4.65e-008       1.83         1000       
   Water     3.37            4.32e+003    1000       
   Soil      88.7            8.64e+003    1000       
   Sediment  7.88            3.89e+004    0          
     Persistence Time: 8.83e+003 hr

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