ChemSpider 2D Image | ORMELOXIFENE | C30H35NO3

ORMELOXIFENE

  • Molecular FormulaC30H35NO3
  • Average mass457.604 Da
  • Monoisotopic mass457.261688 Da
  • ChemSpider ID136040

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(- )-1-(2-(p-(trans-7-Methoxy-2,2-dimethyl-3-phenyl-4-chromanyl)phenoxy)ethyl)pyrrolidine
(-)-1-(2-(4-((3R,4R)-7-Methoxy-2,2-dimethyl-3-phenyl-4-chromanyl)phenoxy)ethyl)pyrrolidine
1-(2-{4-[(3S,4S)-7-Methoxy-2,2-dimethyl-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenoxy}ethyl)pyrrolidin [German] [ACD/IUPAC Name]
1-(2-{4-[(3S,4S)-7-Methoxy-2,2-dimethyl-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenoxy}ethyl)pyrrolidine [ACD/IUPAC Name]
1-(2-{4-[(3S,4S)-7-Méthoxy-2,2-diméthyl-3-phényl-3,4-dihydro-2H-chromén-4-yl]phénoxy}éthyl)pyrrolidine [French] [ACD/IUPAC Name]
31477-60-8 [RN]
78994-25-9 [RN]
Centchroman
ORMELOXIFENE [INN] [Wiki]
Pyrrolidine, 1-(2-(4-((3S,4S)-3,4-dihydro-7-methoxy-2,2-dimethyl-3-phenyl-2H-1-benzopyran-4-yl)phenoxy)ethyl)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 6075092 [DBID]
UNII-44AXY5VE90 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 556.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.8±3.0 kJ/mol
Flash Point: 145.6±27.3 °C
Index of Refraction: 1.572
Molar Refractivity: 136.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.03
ACD/LogD (pH 5.5): 3.50
ACD/BCF (pH 5.5): 49.48
ACD/KOC (pH 5.5): 76.71
ACD/LogD (pH 7.4): 4.40
ACD/BCF (pH 7.4): 390.81
ACD/KOC (pH 7.4): 605.90
Polar Surface Area: 31 Å2
Polarizability: 54.0±0.5 10-24cm3
Surface Tension: 40.8±3.0 dyne/cm
Molar Volume: 414.4±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) =  7.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-011  (Modified Grain method)
    Subcooled liquid VP: 2.07E-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):  0.007144
       log Kow used: 7.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00015932 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.23E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.946E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.35  (KowWin est)
  Log Kaw used:  -9.762  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.112
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7737
   Biowin2 (Non-Linear Model)     :   0.9057
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4189  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8453  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1773
   Biowin6 (MITI Non-Linear Model):   0.0346
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7955
 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):  2.76E-007 Pa (2.07E-009 mm Hg)
  Log Koa (Koawin est  ): 17.112
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.9 
       Octanol/air (Koa) model:  3.18E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 331.4133 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.237 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  5.799E+007
      Log Koc:  7.763 

 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 = 4.327 (BCF = 2.123e+004)
       log Kow used: 7.35 (estimated)

 Volatilization from Water:
    Henry LC:  4.23E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.961E+008  hours   (1.234E+007 days)
    Half-Life from Model Lake :  3.23E+009  hours   (1.346E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.95  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.17  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       0.00146         0.774        1000       
   Water     0.692           4.32e+003    1000       
   Soil      47.4            8.64e+003    1000       
   Sediment  51.9            3.89e+004    0          
     Persistence Time: 1.27e+004 hr

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