ChemSpider 2D Image | 2-(Hydroxymethyl)-4-[1-hydroxy-2-{[6-(4-phenylbutoxy)(1,1-~2~H_2_)hexyl]amino}(2,2-~2~H_2_)ethyl]phenol | C25H33D4NO4

2-(Hydroxymethyl)-4-[1-hydroxy-2-{[6-(4-phenylbutoxy)(1,1-2H2)hexyl]amino}(2,2-2H2)ethyl]phenol

  • Molecular FormulaC25H33D4NO4
  • Average mass419.590 Da
  • Monoisotopic mass419.297363 Da
  • ChemSpider ID48061249

  • Non-standard isotope - Non-standard isotope

More details:

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

1,3-Benzenedimethanol, 4-hydroxy-α1-[[[6-(4-phenylbutoxy)hexyl-1,1-d2]amino]methyl-d2]- [ACD/Index Name]
2-(Hydroxymethyl)-4-[1-hydroxy-2-{[6-(4-phenylbutoxy)(1,1-2H2)hexyl]amino}(2,2-2H2)ethyl]phenol [German] [ACD/IUPAC Name]
2-(Hydroxymethyl)-4-[1-hydroxy-2-{[6-(4-phenylbutoxy)(1,1-2H2)hexyl]amino}(2,2-2H2)ethyl]phenol [ACD/IUPAC Name]
2-(Hydroxyméthyl)-4-[1-hydroxy-2-{[6-(4-phénylbutoxy)(1,1-2H2)hexyl]amino}(2,2-2H2)éthyl]phénol [French] [ACD/IUPAC Name]
1204192-41-5 [RN]
4-[2,2-dideuterio-2-[[1,1-dideuterio-6-(4-phenylbutoxy)hexyl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol

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

Density: 1.1±0.1 g/cm3
Boiling Point: 603.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.3±3.0 kJ/mol
Flash Point: 318.5±31.5 °C
Index of Refraction: 1.566
Molar Refractivity: 121.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 0
ACD/LogP: 3.07
ACD/LogD (pH 5.5): 0.88
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.97
ACD/LogD (pH 7.4): 1.98
ACD/BCF (pH 7.4): 6.53
ACD/KOC (pH 7.4): 37.89
Polar Surface Area: 82 Å2
Polarizability: 48.3±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 373.7±3.0 cm3

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