ChemSpider 2D Image | 2-[(1R,2R,13S,21S)-22-(Cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.0~1,13~.0~2,21~.0~4,12~.0~5,10~.0~19,25~]pentacosa-4(12),5,7,9,15(25),16,18-heptaen-7-yl]guanidine | C27H29N5O3

2-[(1R,2R,13S,21S)-22-(Cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15(25),16,18-heptaen-7-yl]guanidine

  • Molecular FormulaC27H29N5O3
  • Average mass471.551 Da
  • Monoisotopic mass471.227051 Da
  • ChemSpider ID5037105

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

2-[(1R,2R,13S,21S)-22-(Cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15(25),16,18-heptaen-7-yl]guanidin [German] [ACD/IUPAC Name]
2-[(1R,2R,13S,21S)-22-(Cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15(25),16,18-heptaen-7-yl]guanidine [ACD/IUPAC Name]
2-[(1R,2R,13S,21S)-22-(Cyclopropylméthyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15(25),16,18-heptaén-7-yl]guanidine [French] [ACD/IUPAC Name]
Guanidine, N''-[(4bR,8S,8aR,14bS)-7-(cyclopropylmethyl)-5,6,7,8,8a,9,14,14b-octahydro-1,8a-dihydroxy-4,8-methanobenzofuro[2,3-a]pyrido[4,3-b]carbazol-11-yl]- [ACD/Index Name]

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

NCGC00025094-01 [DBID]
Tocris-1282 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 759.8±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.1±3.0 kJ/mol
Flash Point: 413.3±35.7 °C
Index of Refraction: 1.918
Molar Refractivity: 124.6±0.5 cm3
#H bond acceptors: 8
#H bond donors: 7
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 1.52
ACD/LogD (pH 5.5): -2.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 133 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 87.0±7.0 dyne/cm
Molar Volume: 264.2±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) =  1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  672.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.62E-019  (Modified Grain method)
    Subcooled liquid VP: 7.32E-016 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):  455.4
       log Kow used: 1.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40289 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 :   2.34E-030  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.038E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.62  (KowWin est)
  Log Kaw used:  -28.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  29.639
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3070
   Biowin2 (Non-Linear Model)     :   0.0064
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3266  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5523  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3077
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7113
 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):  9.76E-014 Pa (7.32E-016 mm Hg)
  Log Koa (Koawin est  ): 29.639
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.07E+007 
       Octanol/air (Koa) model:  1.07E+017 
   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 = 506.9103 E-12 cm3/molecule-sec
      Half-Life =     0.021 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.192 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    :  6.591E+006
      Log Koc:  6.819 

 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 = 0.550 (BCF = 3.546)
       log Kow used: 1.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-030 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.433E+026  hours   (2.264E+025 days)
    Half-Life from Model Lake : 5.927E+027  hours   (2.47E+026 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       3.78e-014       0.506        1000       
   Water     34.1            4.32e+003    1000       
   Soil      65.8            8.64e+003    1000       
   Sediment  0.0964          3.89e+004    0          
     Persistence Time: 2.23e+003 hr

Click to predict properties on the Chemicalize site


Advertisement