ChemSpider 2D Image | N-(Allyloxy)-7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-amine | C18H15Cl2N3O


  • Molecular FormulaC18H15Cl2N3O
  • Average mass360.237 Da
  • Monoisotopic mass359.059204 Da
  • ChemSpider ID31577

More details:

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

28546-58-9 [RN]
3H-1,4-Benzodiazepin-2-amine, 7-chloro-5-(2-chlorophenyl)-N-(2-propen-1-yloxy)- [ACD/Index Name]
3H-1,4-Benzodiazepin-2-amine, 7-chloro-5-(2-chlorophenyl)-N-(2-propenyloxy)-
N-(Allyloxy)-7-chlor-5-(2-chlorphenyl)-3H-1,4-benzodiazepin-2-amin [German] [ACD/IUPAC Name]
N-(Allyloxy)-7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-amine [ACD/IUPAC Name]
N-(Allyloxy)-7-chloro-5-(2-chlorophényl)-3H-1,4-benzodiazépin-2-amine [French] [ACD/IUPAC Name]
2-(Allyloxy)amino 7-chloro-5-(o-chlorophenyl)-3H-1,4-benzodiazepine

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

U 31920 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 481.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.6±3.0 kJ/mol
Flash Point: 244.9±31.5 °C
Index of Refraction: 1.626
Molar Refractivity: 97.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.93
ACD/LogD (pH 5.5): 3.62
ACD/BCF (pH 5.5): 316.18
ACD/KOC (pH 5.5): 2028.30
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 382.78
ACD/KOC (pH 7.4): 2455.54
Polar Surface Area: 46 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 45.2±7.0 dyne/cm
Molar Volume: 275.2±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) =  4.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.69E-009  (Modified Grain method)
    Subcooled liquid VP: 3.27E-007 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):  0.6509
       log Kow used: 4.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17867 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.144E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.59  (KowWin est)
  Log Kaw used:  -8.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.802
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2112
   Biowin2 (Non-Linear Model)     :   0.0022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9899  (months      )
   Biowin4 (Primary Survey Model) :   2.9973  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2020
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9511
 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):  4.36E-005 Pa (3.27E-007 mm Hg)
  Log Koa (Koawin est  ): 12.802
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0688 
       Octanol/air (Koa) model:  1.56 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.713 
       Mackay model           :  0.846 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.5774 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.343 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.78 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.162E+006
      Log Koc:  6.713 

 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 = 2.831 (BCF = 678.1)
       log Kow used: 4.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.408E+006  hours   (3.087E+005 days)
    Half-Life from Model Lake : 8.082E+007  hours   (3.367E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              60.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.11  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       0.00277         2.4          1000       
   Water     7.65            1.44e+003    1000       
   Soil      83              2.88e+003    1000       
   Sediment  9.3             1.3e+004     0          
     Persistence Time: 3.05e+003 hr


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