ChemSpider 2D Image | naltriben | C26H25NO4

naltriben

  • Molecular FormulaC26H25NO4
  • Average mass415.481 Da
  • Monoisotopic mass415.178345 Da
  • ChemSpider ID4589081
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(1S,2S,13R,21R)-22-(Cyclopropylmethyl)-11,14-dioxa-22-azaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15(25),16,18-heptaen-2,16-diol [German] [ACD/IUPAC Name]
(1S,2S,13R,21R)-22-(Cyclopropylmethyl)-11,14-dioxa-22-azaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15(25),16,18-heptaene-2,16-diol [ACD/IUPAC Name]
(1S,2S,13R,21R)-22-(Cyclopropylméthyl)-11,14-dioxa-22-azaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15(25),16,18-heptaène-2,16-diol [French] [ACD/IUPAC Name]
(4bS,8R,8aS,14bR)-7-(cyclopropylmethyl)-5,6,7,8,9,14b-hexahydro-8aH-4,8-methanobis[1]benzofuro[3,2-e:2',3'-g]isoquinoline-1,8a-diol
4,8-Methano-8aH-bisbenzofuro[3,2-e:2',3'-g]isoquinoline-1,8a-diol, 7-(cyclopropylmethyl)-5,6,7,8,9,14b-hexahydro-, (4bS,8R,8aS,14bR)- [ACD/Index Name]
naltriben
[3H]naltriben
[3H]-naltriben
111555-58-9 [RN]
4,8-Methano-5H-bisbenzofuro(3,2-e:2',3'-g)isoquinoline-1,8a(9H)-diol, 7-(cyclopropylmethyl)-6,7,8,14b-tetrahydro-, (8R-(4bS*,8α,8β,14bβ))-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 605.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.6±3.0 kJ/mol
Flash Point: 319.9±31.5 °C
Index of Refraction: 1.780
Molar Refractivity: 115.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.74
ACD/LogD (pH 5.5): 1.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.67
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 40.42
ACD/KOC (pH 7.4): 265.27
Polar Surface Area: 66 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 83.0±5.0 dyne/cm
Molar Volume: 275.3±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) =  3.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.12E-014  (Modified Grain method)
    Subcooled liquid VP: 4.18E-012 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):  21.84
       log Kow used: 3.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7549 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.80E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.307E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.58  (KowWin est)
  Log Kaw used:  -16.625  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.205
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3337
   Biowin2 (Non-Linear Model)     :   0.0141
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4505  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6332  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1327
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8067
 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):  5.57E-010 Pa (4.18E-012 mm Hg)
  Log Koa (Koawin est  ): 20.205
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.38E+003 
       Octanol/air (Koa) model:  3.94E+007 
   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 = 374.5680 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.560 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.309E+006
      Log Koc:  6.117 

 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 = 2.058 (BCF = 114.2)
       log Kow used: 3.58 (estimated)

 Volatilization from Water:
    Henry LC:  5.8E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.058E+015  hours   (8.573E+013 days)
    Half-Life from Model Lake : 2.245E+016  hours   (9.353E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              14.98  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.78  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       3.45e-007       0.685        1000       
   Water     4.64            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.631           3.89e+004    0          
     Persistence Time: 7.69e+003 hr




                    

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