ChemSpider 2D Image | neltenexine | C18H20Br2N2O2S

neltenexine

  • Molecular FormulaC18H20Br2N2O2S
  • Average mass488.237 Da
  • Monoisotopic mass485.961212 Da
  • ChemSpider ID16736685
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

2-Thiophenecarboxamide, N-[2,4-dibromo-6-[[(trans-4-hydroxycyclohexyl)amino]methyl]phenyl]- [ACD/Index Name]
6529
99453-84-6 [RN]
N-(2,4-Dibrom-6-{[(trans-4-hydroxycyclohexyl)amino]methyl}phenyl)-2-thiophencarboxamid [German] [ACD/IUPAC Name]
N-(2,4-Dibromo-6-(((trans-4-hydroxycyclohexyl)amino)methyl)phenyl)-2-thiophenecarboxamide
N-(2,4-Dibromo-6-{[(trans-4-hydroxycyclohexyl)amino]methyl}phenyl)-2-thiophenecarboxamide [ACD/IUPAC Name]
N-(2,4-Dibromo-6-{[(trans-4-hydroxycyclohexyl)amino]méthyl}phényl)-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
neltenexine [INN]
U942DGM90X
UNII:U942DGM90X
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point: 515.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.9±3.0 kJ/mol
Flash Point: 265.5±30.1 °C
Index of Refraction: 1.680
Molar Refractivity: 109.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.68
ACD/LogD (pH 5.5): 0.90
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.93
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 23.27
ACD/KOC (pH 7.4): 149.42
Polar Surface Area: 90 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 68.0±5.0 dyne/cm
Molar Volume: 288.4±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.49E-016  (Modified Grain method)
    Subcooled liquid VP: 3.03E-013 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):  0.9643
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68.13 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.322E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -16.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.595
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8171
   Biowin2 (Non-Linear Model)     :   0.0862
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9784  (months      )
   Biowin4 (Primary Survey Model) :   3.2145  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0034
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3074
 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):  4.04E-011 Pa (3.03E-013 mm Hg)
  Log Koa (Koawin est  ): 19.595
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.43E+004 
       Octanol/air (Koa) model:  9.66E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.7386 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.029 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  375.6
      Log Koc:  2.575 

 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 = 1.956 (BCF = 90.42)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.393E+014  hours   (3.08E+013 days)
    Half-Life from Model Lake : 8.065E+015  hours   (3.36E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              11.94  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  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       4.3e-005        2.06         1000       
   Water     9.3             1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.705           1.3e+004     0          
     Persistence Time: 2.82e+003 hr




                    

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