ChemSpider 2D Image | ABT 102 | C21H24N4O

ABT 102

  • Molecular FormulaC21H24N4O
  • Average mass348.441 Da
  • Monoisotopic mass348.195007 Da
  • ChemSpider ID9431586

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1-(1H-Indazol-4-yl)-3-[(1R)-5-(2-methyl-2-propanyl)-2,3-dihydro-1H-inden-1-yl]harnstoff [German] [ACD/IUPAC Name]
1-(1H-Indazol-4-yl)-3-[(1R)-5-(2-methyl-2-propanyl)-2,3-dihydro-1H-inden-1-yl]urea [ACD/IUPAC Name]
1-(1H-Indazol-4-yl)-3-[(1R)-5-(2-méthyl-2-propanyl)-2,3-dihydro-1H-indén-1-yl]urée [French] [ACD/IUPAC Name]
1-[(1R)-5-tert-butyl-2,3-dihydro-1H-inden-1-yl]-3-(1H-indazol-4-yl)urea
808756-71-0 [RN]
ABT 102
ABT-102
J0YBN3USJN
Urea, N-[(1R)-5-(1,1-dimethylethyl)-2,3-dihydro-1H-inden-1-yl]-N'-1H-indazol-4-yl- [ACD/Index Name]
(R)-1-(5-tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 529.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.5±3.0 kJ/mol
Flash Point: 274.1±27.9 °C
Index of Refraction: 1.657
Molar Refractivity: 103.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.63
ACD/LogD (pH 5.5): 4.59
ACD/BCF (pH 5.5): 1810.67
ACD/KOC (pH 5.5): 7473.72
ACD/LogD (pH 7.4): 4.59
ACD/BCF (pH 7.4): 1810.93
ACD/KOC (pH 7.4): 7474.82
Polar Surface Area: 70 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 60.7±5.0 dyne/cm
Molar Volume: 280.4±5.0 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) =  4.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.05E-012  (Modified Grain method)
    Subcooled liquid VP: 8.59E-010 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):  0.4272
       log Kow used: 4.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21417 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.98E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.347E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.88  (KowWin est)
  Log Kaw used:  -12.789  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.669
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4524
   Biowin2 (Non-Linear Model)     :   0.0437
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1422  (months      )
   Biowin4 (Primary Survey Model) :   3.1230  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2438
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6136
 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):  1.15E-007 Pa (8.59E-010 mm Hg)
  Log Koa (Koawin est  ): 17.669
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  26.2 
       Octanol/air (Koa) model:  1.15E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 222.2480 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.578 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.634E+005
      Log Koc:  5.213 

 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 = 3.061 (BCF = 1150)
       log Kow used: 4.88 (estimated)

 Volatilization from Water:
    Henry LC:  3.98E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.746E+011  hours   (1.144E+010 days)
    Half-Life from Model Lake : 2.996E+012  hours   (1.248E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              73.54  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.89  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       2.67e-005       1.16         1000       
   Water     6.6             1.44e+003    1000       
   Soil      77.9            2.88e+003    1000       
   Sediment  15.5            1.3e+004     0          
     Persistence Time: 3.37e+003 hr

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