ChemSpider 2D Image | 1-[9-(1,3-Benzodioxol-5-ylcarbonyl)-12,13-difluoro-5-isopropyl-3,4,5,6,7,8,9,10-octahydro-1,5,9-benzotriazacyclododecin-1(2H)-yl]-1-propanone | C27H33F2N3O4

1-[9-(1,3-Benzodioxol-5-ylcarbonyl)-12,13-difluoro-5-isopropyl-3,4,5,6,7,8,9,10-octahydro-1,5,9-benzotriazacyclododecin-1(2H)-yl]-1-propanone

  • Molecular FormulaC27H33F2N3O4
  • Average mass501.565 Da
  • Monoisotopic mass501.243927 Da
  • ChemSpider ID77205258

More details:

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

1-[9-(1,3-Benzodioxol-5-ylcarbonyl)-12,13-difluor-5-isopropyl-3,4,5,6,7,8,9,10-octahydro-1,5,9-benzotriazacyclododecin-1(2H)-yl]-1-propanon [German] [ACD/IUPAC Name]
1-[9-(1,3-Benzodioxol-5-ylcarbonyl)-12,13-difluoro-5-isopropyl-3,4,5,6,7,8,9,10-octahydro-1,5,9-benzotriazacyclododecin-1(2H)-yl]-1-propanone [ACD/IUPAC Name]
1-[9-(1,3-Benzodioxol-5-ylcarbonyl)-12,13-difluoro-5-isopropyl-3,4,5,6,7,8,9,10-octahydro-1,5,9-benzotriazacyclododécin-1(2H)-yl]-1-propanone [French] [ACD/IUPAC Name]
1-Propanone, 1-[9-(1,3-benzodioxol-5-ylcarbonyl)-12,13-difluoro-3,4,5,6,7,8,9,10-octahydro-5-(1-methylethyl)-1,5,9-benzotriazacyclododecin-1(2H)-yl]- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 691.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.3±3.0 kJ/mol
Flash Point: 371.9±31.5 °C
Index of Refraction: 1.549
Molar Refractivity: 131.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 3.20
ACD/LogD (pH 5.5): 0.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.28
ACD/LogD (pH 7.4): 2.01
ACD/BCF (pH 7.4): 8.91
ACD/KOC (pH 7.4): 64.13
Polar Surface Area: 62 Å2
Polarizability: 52.0±0.5 10-24cm3
Surface Tension: 43.1±3.0 dyne/cm
Molar Volume: 412.4±3.0 cm3

Click to predict properties on the Chemicalize site


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