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ChemSpider 2D Image | MFCD18430480 | C15H12ClN3

MFCD18430480

  • Molecular FormulaC15H12ClN3
  • Average mass269.729 Da
  • Monoisotopic mass269.071960 Da
  • ChemSpider ID145154

More details:






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

3H-1,4-Benzodiazepin-2-amine, 7-chloro-5-phenyl- [ACD/Index Name]
7-Chlor-5-phenyl-3H-1,4-benzodiazepin-2-amin [German] [ACD/IUPAC Name]
7-Chloro-5-phenyl-3H-1,4-benzodiazepin-2-amine [ACD/IUPAC Name]
7-Chloro-5-phényl-3H-1,4-benzodiazépin-2-amine [French] [ACD/IUPAC Name]
MFCD18430480
62748-58-7 [RN]
7564-07-0 [RN]
7-Chloro-5-phenyl-3H-benzo[e][1,4]diazepin-2-amine
Desmethyldesoxychlordiazepoxide
N-Desmethyl-N(4)-desoxychlordiazepoxide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 451.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.0±3.0 kJ/mol
Flash Point: 226.7±31.5 °C
Index of Refraction: 1.675
Molar Refractivity: 76.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.85
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 35.96
ACD/KOC (pH 5.5): 413.74
ACD/LogD (pH 7.4): 2.53
ACD/BCF (pH 7.4): 48.90
ACD/KOC (pH 7.4): 562.66
Polar Surface Area: 51 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 50.7±7.0 dyne/cm
Molar Volume: 204.1±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) =  5.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.92E-007  (Modified Grain method)
    Subcooled liquid VP: 1.05E-005 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):  0.3956
       log Kow used: 5.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6522 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.517E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.46  (KowWin est)
  Log Kaw used:  -7.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.584
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6358
   Biowin2 (Non-Linear Model)     :   0.2942
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4519  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3629  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0099
   Biowin6 (MITI Non-Linear Model):   0.0068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2219
 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):  0.0014 Pa (1.05E-005 mm Hg)
  Log Koa (Koawin est  ): 12.584
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00214 
       Octanol/air (Koa) model:  0.942 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0718 
       Mackay model           :  0.146 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.9573 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.247 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.290830 E-17 cm3/molecule-sec
      Half-Life =     3.940 Days (at 7E11 mol/cm3)
      Half-Life =     94.571 Hrs
   Fraction sorbed to airborne particulates (phi): 0.109 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.562E+005
      Log Koc:  5.194 

 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 = 3.507 (BCF = 3214)
       log Kow used: 5.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.226E+005  hours   (2.178E+004 days)
    Half-Life from Model Lake : 5.701E+006  hours   (2.376E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              87.76  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.01  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       0.0087          2.43         1000       
   Water     5.94            900          1000       
   Soil      58.9            1.8e+003     1000       
   Sediment  35.2            8.1e+003     0          
     Persistence Time: 2.53e+003 hr




                    

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