ChemSpider 2D Image | VNA932 | C23H19ClN4O

VNA932

  • Molecular FormulaC23H19ClN4O
  • Average mass402.876 Da
  • Monoisotopic mass402.124725 Da
  • ChemSpider ID4470977

More details:

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

[2-Chlor-4-(3-methyl-1H-pyrazol-1-yl)phenyl](5H-pyrrolo[2,1-c][1,4]benzodiazepin-10(11H)-yl)methanon [German] [ACD/IUPAC Name]
[2-Chloro-4-(3-methyl-1H-pyrazol-1-yl)phenyl](5H-pyrrolo[2,1-c][1,4]benzodiazepin-10(11H)-yl)methanone [ACD/IUPAC Name]
[2-Chloro-4-(3-méthyl-1H-pyrazol-1-yl)phényl](5H-pyrrolo[2,1-c][1,4]benzodiazépin-10(11H)-yl)méthanone [French] [ACD/IUPAC Name]
Methanone, [2-chloro-4-(3-methyl-1H-pyrazol-1-yl)phenyl]-5H-pyrrolo[2,1-c][1,4]benzodiazepin-10(11H)-yl- [ACD/Index Name]
VNA932
Way-151932
(2-Chloro-4-(3-methyl-1H-pyrazol-1-yl)phenyl)-5H-pyrrolo(2,1-C)(1,4)benzodiazepin-10(11H)-ylmethanone
(5H,11H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-10-yl)-[2-chloro-4-(3-methyl-pyrazol-1-yl)-phenyl]-methanone
[2-chloro-4-(3-methylpyrazol-1-yl)phenyl]-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone
220460-92-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

VNA-932 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 630.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.3±3.0 kJ/mol
Flash Point: 335.1±31.5 °C
Index of Refraction: 1.692
Molar Refractivity: 116.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.50
ACD/LogD (pH 5.5): 4.70
ACD/BCF (pH 5.5): 2214.19
ACD/KOC (pH 5.5): 8631.79
ACD/LogD (pH 7.4): 4.70
ACD/BCF (pH 7.4): 2214.20
ACD/KOC (pH 7.4): 8631.82
Polar Surface Area: 43 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 53.1±7.0 dyne/cm
Molar Volume: 302.9±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) =  4.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.35E-012  (Modified Grain method)
    Subcooled liquid VP: 9.1E-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):  0.02521
       log Kow used: 4.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20932 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.42E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.147E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.63  (KowWin est)
  Log Kaw used:  -14.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.284
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6381
   Biowin2 (Non-Linear Model)     :   0.1886
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9732  (months      )
   Biowin4 (Primary Survey Model) :   3.2380  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3250
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6657
 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):  1.21E-007 Pa (9.1E-010 mm Hg)
  Log Koa (Koawin est  ): 19.284
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.7 
       Octanol/air (Koa) model:  4.72E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.8994 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.626 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.13E+005
      Log Koc:  5.053 

 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 = 2.867 (BCF = 736.9)
       log Kow used: 4.63 (estimated)

 Volatilization from Water:
    Henry LC:  5.42E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.168E+013  hours   (9.034E+011 days)
    Half-Life from Model Lake : 2.365E+014  hours   (9.856E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              62.65  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.08  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       3.64e-007       1.25         1000       
   Water     7.36            1.44e+003    1000       
   Soil      82.8            2.88e+003    1000       
   Sediment  9.81            1.3e+004     0          
     Persistence Time: 3.17e+003 hr

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