ChemSpider 2D Image | RU5135 | C18H28N2O2

RU5135

  • Molecular FormulaC18H28N2O2
  • Average mass304.427 Da
  • Monoisotopic mass304.215088 Da
  • ChemSpider ID571076

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(3aS,3bS,5aR,7S,9aS,9bS,11aS)-2-Amino-7-hydroxy-9a,11a-dimethyl-3,3a,3b,4,5,5a,6,7,8,9,9a,9b,11,11a-tetradecahydro-10H-naphtho[2,1-e]indol-10-on [German] [ACD/IUPAC Name]
(3aS,3bS,5aR,7S,9aS,9bS,11aS)-2-Amino-7-hydroxy-9a,11a-dimethyl-3,3a,3b,4,5,5a,6,7,8,9,9a,9b,11,11a-tetradecahydro-10H-naphtho[2,1-e]indol-10-one [ACD/IUPAC Name]
(3aS,3bS,5aR,7S,9aS,9bS,11aS)-2-Amino-7-hydroxy-9a,11a-diméthyl-3,3a,3b,4,5,5a,6,7,8,9,9a,9b,11,11a-tétradécahydro-10H-naphto[2,1-e]indol-10-one [French] [ACD/IUPAC Name]
10H-Naphth[2,1-e]indol-10-one, 2-amino-3,3a,3b,4,5,5a,6,7,8,9,9a,9b,11,11a-tetradecahydro-7-hydroxy-9a,11a-dimethyl-, (3aS,3bS,5aR,7S,9aS,9bS,11aS)- [ACD/Index Name]
RU5135
(3aS,3bS,5aR,7S,9aS,9bS,11aS)-2-amino-7-hydroxy-9a,11a-dimethyl-3,3a,3b,4,5,5a,6,7,8,9,9b,11-dodecahydronaphtho[2,1-e]indol-10-one
78774-26-2 [RN]
RU 5135|RU-5135

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

C13797 [DBID]
RU 5135 [DBID]
RU-5135 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 476.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 85.3±6.0 kJ/mol
Flash Point: 241.8±31.5 °C
Index of Refraction: 1.702
Molar Refractivity: 82.7±0.5 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.17
ACD/LogD (pH 5.5): -0.86
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.19
ACD/LogD (pH 7.4): 0.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 23.24
Polar Surface Area: 76 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 55.8±7.0 dyne/cm
Molar Volume: 213.3±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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.92E-010  (Modified Grain method)
    Subcooled liquid VP: 3.42E-008 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):  115.1
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13060 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.104E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -11.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.339
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4003
   Biowin2 (Non-Linear Model)     :   0.0164
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2397  (months      )
   Biowin4 (Primary Survey Model) :   3.2089  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4217
   Biowin6 (MITI Non-Linear Model):   0.0704
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8935
 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):  4.56E-006 Pa (3.42E-008 mm Hg)
  Log Koa (Koawin est  ): 14.339
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.658 
       Octanol/air (Koa) model:  53.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.96 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.1468 E-12 cm3/molecule-sec
      Half-Life =     0.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.134 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1684
      Log Koc:  3.226 

 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 = 1.105 (BCF = 12.75)
       log Kow used: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.17E+010  hours   (1.737E+009 days)
    Half-Life from Model Lake : 4.549E+011  hours   (1.895E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.71  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.62  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       4.85e-006       4.27         1000       
   Water     16.8            1.44e+003    1000       
   Soil      83.1            2.88e+003    1000       
   Sediment  0.109           1.3e+004     0          
     Persistence Time: 2.23e+003 hr

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