ChemSpider 2D Image | (3S,6S)-6-(3-Aminopropyl)-3-isopropyl-13-(7-methylnonyl)-1,4,7,10-tetraazacyclotridecane-2,5,8,11-tetrone | C25H47N5O4

(3S,6S)-6-(3-Aminopropyl)-3-isopropyl-13-(7-methylnonyl)-1,4,7,10-tetraazacyclotridecane-2,5,8,11-tetrone

  • Molecular FormulaC25H47N5O4
  • Average mass481.672 Da
  • Monoisotopic mass481.362793 Da
  • ChemSpider ID425254
  • defined stereocentres - 2 of 4 defined stereocentres


More details:






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

(3S,6S)-6-(3-Aminopropyl)-3-isopropyl-13-(7-methylnonyl)-1,4,7,10-tetraazacyclotridecan-2,5,8,11-tetron [German] [ACD/IUPAC Name]
(3S,6S)-6-(3-Aminopropyl)-3-isopropyl-13-(7-methylnonyl)-1,4,7,10-tetraazacyclotridecane-2,5,8,11-tetrone [ACD/IUPAC Name]
(3S,6S)-6-(3-Aminopropyl)-3-isopropyl-13-(7-méthylnonyl)-1,4,7,10-tétraazacyclotridécane-2,5,8,11-tétrone [French] [ACD/IUPAC Name]
1,4,7,10-Tetraazacyclotridecane-2,5,8,11-tetrone, 6-(3-aminopropyl)-3-(1-methylethyl)-13-(7-methylnonyl)-, (3S,6S)- [ACD/Index Name]
Rhodopeptin C1

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

AIDS106699 [DBID]
AIDS-106699 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 791.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 115.1±3.0 kJ/mol
Flash Point: 432.4±32.9 °C
Index of Refraction: 1.466
Molar Refractivity: 133.1±0.3 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 1.62
ACD/LogD (pH 5.5): -1.66
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 142 Å2
Polarizability: 52.8±0.5 10-24cm3
Surface Tension: 33.4±3.0 dyne/cm
Molar Volume: 480.6±3.0 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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  831.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.51E-021  (Modified Grain method)
    Subcooled liquid VP: 4.36E-017 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):  6.55
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2387e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.84E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.234E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -20.704  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.224
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5127
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9423  (months      )
   Biowin4 (Primary Survey Model) :   4.0178  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2902
   Biowin6 (MITI Non-Linear Model):   0.0206
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7699
 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):  5.81E-015 Pa (4.36E-017 mm Hg)
  Log Koa (Koawin est  ): 23.224
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.16E+008 
       Octanol/air (Koa) model:  4.11E+010 
   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 = 136.9389 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.937 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    :  9.515E+006
      Log Koc:  6.978 

 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 = 1.244 (BCF = 17.53)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  4.84E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.655E+019  hours   (1.106E+018 days)
    Half-Life from Model Lake : 2.896E+020  hours   (1.207E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               3.15  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  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       1.79e-005       1.87         1000       
   Water     14.4            1.44e+003    1000       
   Soil      85.4            2.88e+003    1000       
   Sediment  0.129           1.3e+004     0          
     Persistence Time: 2.38e+003 hr




                    

Click to predict properties on the Chemicalize site