ChemSpider 2D Image | Roseophilin | C27H33ClN2O2

Roseophilin

  • Molecular FormulaC27H33ClN2O2
  • Average mass453.016 Da
  • Monoisotopic mass452.223053 Da
  • ChemSpider ID4578301

  • Double-bond stereo - Double-bond stereo

More details:

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

(15Z)-15-[(5Z)-5-(3-Chlor-2H-pyrrol-2-yliden)-3-methoxy-2(5H)-furanyliden]-13-isopropyl-2-azatricyclo[10.2.1.13,14]hexadeca-1(14),3(16)-dien [German] [ACD/IUPAC Name]
(15Z)-15-[(5Z)-5-(3-Chloro-2H-pyrrol-2-ylidene)-3-methoxy-2(5H)-furanylidene]-13-isopropyl-2-azatricyclo[10.2.1.13,14]hexadeca-1(14),3(16)-diene [ACD/IUPAC Name]
(15Z)-15-[(5Z)-5-(3-Chloro-2H-pyrrol-2-ylidène)-3-méthoxy-2(5H)-furanylidène]-13-isopropyl-2-azatricyclo[10.2.1.13,14]hexadéca-1(14),3(16)-diène [French] [ACD/IUPAC Name]
2,5-Octanocyclopenta[b]pyrrole, 6-[(5Z)-5-(3-chloro-2H-pyrrol-2-ylidene)-3-methoxy-2(5H)-furanylidene]-1,4,5,6-tetrahydro-4-(1-methylethyl)-, (6Z)- [ACD/Index Name]
Roseophilin [Wiki]
6-[5-(3-chloro-2H-pyrrol-2-ylidene)-3-methoxyfuran-2(5H)-ylidene]-4-(propan-2-yl)-1,4,5,6-tetrahydro-2,5-octanocyclopenta[b]pyrrole

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

NCI60_017647 [DBID]

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

Density: 1.3±0.0 g/cm3
Boiling Point: 615.7±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 88.0±0.0 kJ/mol
Flash Point: 326.2±0.0 °C
Index of Refraction: 1.639
Molar Refractivity: 127.2±0.0 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 11.41
ACD/LogD (pH 5.5): 9.75
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 836454.75
ACD/LogD (pH 7.4): 11.10
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 47 Å2
Polarizability: 50.4±0.0 10-24cm3
Surface Tension: 43.4±0.0 dyne/cm
Molar Volume: 353.4±0.0 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) =  9.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.37E-012  (Modified Grain method)
    Subcooled liquid VP: 1.71E-009 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):  1.085e-005
       log Kow used: 9.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0062692 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Halides
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.93E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.148E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.51  (KowWin est)
  Log Kaw used:  -5.548  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.058
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1649
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8578  (months      )
   Biowin4 (Primary Survey Model) :   2.9370  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5629
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3045
 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):  2.28E-007 Pa (1.71E-009 mm Hg)
  Log Koa (Koawin est  ): 15.058
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.2 
       Octanol/air (Koa) model:  281 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 565.0374 E-12 cm3/molecule-sec
      Half-Life =     0.019 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.629 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   316.652924 E-17 cm3/molecule-sec
      Half-Life =     0.004 Days (at 7E11 mol/cm3)
      Half-Life =      5.212 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.392E+006
      Log Koc:  6.379 

 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 = 1.376 (BCF = 23.77)
       log Kow used: 9.51 (estimated)

 Volatilization from Water:
    Henry LC:  6.93E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.798E+004  hours   (749.4 days)
    Half-Life from Model Lake : 1.964E+005  hours   (8182 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.000746        0.0729       1000       
   Water     1.39            1.44e+003    1000       
   Soil      29.7            2.88e+003    1000       
   Sediment  68.9            1.3e+004     0          
     Persistence Time: 4.68e+003 hr

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