Found 279 results

Search term: MF = 'C_{16}H_{15}Cl_{2}N_{5}O'
ChemSpider 2D Image | 1-(3,4-Dichlorophenyl)-N-(tetrahydro-2-furanylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine | C16H15Cl2N5O

1-(3,4-Dichlorophenyl)-N-(tetrahydro-2-furanylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

  • Molecular FormulaC16H15Cl2N5O
  • Average mass364.229 Da
  • Monoisotopic mass363.065369 Da
  • ChemSpider ID21074144

More details:

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

1-(3,4-Dichlorophenyl)-N-(tetrahydro-2-furanylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine [ACD/IUPAC Name]
1-(3,4-Dichlorophényl)-N-(tétrahydro-2-furanylméthyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
1-(3,4-Dichlorophenyl)-N-(tetrahydrofuran-2-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
1-(3,4-Dichlorphenyl)-N-(tetrahydro-2-furanylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
1H-Pyrazolo[3,4-d]pyrimidin-4-amine, 1-(3,4-dichlorophenyl)-N-[(tetrahydro-2-furanyl)methyl]- [ACD/Index Name]
1-(3,4-dichlorophenyl)-N-((tetrahydrofuran-2-yl)methyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
1-(3,4-dichlorophenyl)-N-(oxolan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
1-(3,4-dichlorophenyl)-N-[(oxolan-2-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
890896-71-6 [RN]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 510.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.1±3.0 kJ/mol
Flash Point: 262.4±30.1 °C
Index of Refraction: 1.737
Molar Refractivity: 92.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.21
ACD/LogD (pH 5.5): 3.47
ACD/BCF (pH 5.5): 256.13
ACD/KOC (pH 5.5): 1841.00
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 257.22
ACD/KOC (pH 7.4): 1848.82
Polar Surface Area: 65 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 60.2±7.0 dyne/cm
Molar Volume: 230.8±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.06E-010  (Modified Grain method)
    Subcooled liquid VP: 4.49E-008 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):  6.387
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2431.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.60E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.797E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -16.726  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.126
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3718
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8374  (months      )
   Biowin4 (Primary Survey Model) :   2.8734  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3532
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2753
 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):  5.99E-006 Pa (4.49E-008 mm Hg)
  Log Koa (Koawin est  ): 20.126
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.501 
       Octanol/air (Koa) model:  3.28E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.948 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 230.8008 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.556 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.962 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3442
      Log Koc:  3.537 

 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 = 1.915 (BCF = 82.25)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  4.6E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.429E+015  hours   (1.012E+014 days)
    Half-Life from Model Lake :  2.65E+016  hours   (1.104E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  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       6.29e-011       1.11         1000       
   Water     9.4             1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.629           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

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