ChemSpider 2D Image | (3R,4R)-7-Methyl-3,4-dihydrobenzo[c]acridine-3,4-diol | C18H15NO2

(3R,4R)-7-Methyl-3,4-dihydrobenzo[c]acridine-3,4-diol

  • Molecular FormulaC18H15NO2
  • Average mass277.317 Da
  • Monoisotopic mass277.110291 Da
  • ChemSpider ID50845

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3R,4R)-7-Methyl-3,4-dihydrobenzo[c]acridin-3,4-diol [German] [ACD/IUPAC Name]
(3R,4R)-7-Methyl-3,4-dihydrobenzo[c]acridine-3,4-diol [ACD/IUPAC Name]
(3R,4R)-7-Méthyl-3,4-dihydrobenzo[c]acridine-3,4-diol [French] [ACD/IUPAC Name]
Benz[c]acridine-3,4-diol, 3,4-dihydro-7-methyl-, (3R,4R)- [ACD/Index Name]
(8R,9R)-12-METHYL-8,9-DIHYDRO-5-AZATETRAPHENE-8,9-DIOL
117019-90-6 [RN]
7-Methylbenz(c)acridine 3,4-dihydrodiol
7-Methylbenz(c)acridine-3,4-dihydrodiol
92145-26-1 [RN]
Benz(c)acridine-3,4-diol, 3,4-dihydro-7-methyl-, trans-
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 544.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.6±3.0 kJ/mol
Flash Point: 282.9±30.1 °C
Index of Refraction: 1.780
Molar Refractivity: 84.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.56
ACD/LogD (pH 5.5): 1.84
ACD/BCF (pH 5.5): 9.82
ACD/KOC (pH 5.5): 109.35
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 52.01
ACD/KOC (pH 7.4): 579.36
Polar Surface Area: 53 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 67.9±3.0 dyne/cm
Molar Volume: 201.3±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.45E-012  (Modified Grain method)
    Subcooled liquid VP: 4.49E-010 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):  3.935
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  827.65 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.88E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.981E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -11.800  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.750
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9876
   Biowin2 (Non-Linear Model)     :   0.8680
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8314  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6380  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3152
   Biowin6 (MITI Non-Linear Model):   0.0950
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0827
 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):  5.99E-008 Pa (4.49E-010 mm Hg)
  Log Koa (Koawin est  ): 14.750
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  50.1 
       Octanol/air (Koa) model:  138 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.6678 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.846 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   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    :  976.3
      Log Koc:  2.990 

 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 = 1.568 (BCF = 36.96)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  3.88E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.513E+010  hours   (1.047E+009 days)
    Half-Life from Model Lake : 2.741E+011  hours   (1.142E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               5.29  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  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       0.00176         0.92         1000       
   Water     17.1            360          1000       
   Soil      82.6            720          1000       
   Sediment  0.261           3.24e+003    0          
     Persistence Time: 763 hr

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