ChemSpider 2D Image | 1-(4-Acetylaminophenyl)-4-methyl-7,8-methylenedioxy-5H-2,3-benzodiazepine | C19H17N3O3

1-(4-Acetylaminophenyl)-4-methyl-7,8-methylenedioxy-5H-2,3-benzodiazepine

  • Molecular FormulaC19H17N3O3
  • Average mass335.357 Da
  • Monoisotopic mass335.126984 Da
  • ChemSpider ID14064630

More details:






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

1-(4-Acetylaminophenyl)-4-methyl-7,8-methylenedioxy-5H-2,3-benzodiazepine
Acetamide, N-[4-(8-methyl-9H-1,3-dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]- [ACD/Index Name]
N-[4-(8-Methyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]acetamid [German] [ACD/IUPAC Name]
N-[4-(8-Methyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]acetamide [ACD/IUPAC Name]
N-[4-(8-Méthyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazépin-5-yl)phényl]acétamide [French] [ACD/IUPAC Name]
1-(4-acetylaminophenyl)-4-methyl-7,8-methylenedioxy-5h-2,3-benzodiazep ine
177034-98-9 [RN]
ACETAMIDE,N-[4-(7,8-DIMETHOXY-4-METHYL-5H-2,3-BENZODIAZEPIN-1-YL)PHENYL]-

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

Density: 1.4±0.1 g/cm3
Boiling Point: 548.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.8±3.0 kJ/mol
Flash Point: 285.3±30.1 °C
Index of Refraction: 1.671
Molar Refractivity: 92.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.62
ACD/LogD (pH 5.5): 0.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.70
ACD/LogD (pH 7.4): 1.91
ACD/BCF (pH 7.4): 13.27
ACD/KOC (pH 7.4): 167.82
Polar Surface Area: 72 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 50.1±7.0 dyne/cm
Molar Volume: 247.0±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.73E-013  (Modified Grain method)
    Subcooled liquid VP: 9.41E-011 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):  26.18
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.4644 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.46E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.588E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -14.998  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.888
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1170
   Biowin2 (Non-Linear Model)     :   0.9976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2150  (months      )
   Biowin4 (Primary Survey Model) :   3.6565  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3536
   Biowin6 (MITI Non-Linear Model):   0.1005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6151
 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):  1.25E-008 Pa (9.41E-011 mm Hg)
  Log Koa (Koawin est  ): 17.888
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  239 
       Octanol/air (Koa) model:  1.9E+005 
   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 =  49.3203 E-12 cm3/molecule-sec
      Half-Life =     0.217 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.602 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    :  1646
      Log Koc:  3.216 

 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 = 1.525 (BCF = 33.53)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  2.46E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.352E+013  hours   (1.813E+012 days)
    Half-Life from Model Lake : 4.748E+014  hours   (1.978E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               4.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  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       2.12e-006       5.21         1000       
   Water     11.3            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  0.219           1.3e+004     0          
     Persistence Time: 2.63e+003 hr




                    

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