ChemSpider 2D Image | Zetran | C16H14ClN3O

Zetran

  • Molecular FormulaC16H14ClN3O
  • Average mass299.755 Da
  • Monoisotopic mass299.082550 Da
  • ChemSpider ID2611

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-7-Chlor-2-(methylimino)-5-phenyl-2,3-dihydro-4H-1,4-benzodiazepin-4-ol [German] [ACD/IUPAC Name]
(2Z)-7-Chloro-2-(methylimino)-5-phenyl-2,3-dihydro-4H-1,4-benzodiazepin-4-ol [ACD/IUPAC Name]
(2Z)-7-Chloro-2-(méthylimino)-5-phényl-2,3-dihydro-4H-1,4-benzodiazépin-4-ol [French] [ACD/IUPAC Name]
200-371-0 [EINECS]
3H-1,4-Benzodiazepin-2-amine, 7-chloro-N-methyl-5-phenyl, 4-oxide
3H-1,4-benzodiazepin-2-amine,7-chloro-N-methyl-5-phenyl-,4-oxide
3H-1,4-Benzodiazepine, 7-chloro-2-(methylamino)-5-phenyl-, 4-oxide
7-Chlor-2-methylamino-5-phenyl-3H-1,4-benzodiazepin-4-oxid [German]
7-Chloro-2-(methylamino)-5-phenyl-3H-1,4-benzodiazepine 4-oxide
7-Cloro-2-metilamino-5-fenil-3H-1,4-benzodiazepina 4-ossido [Italian]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

D00267 [DBID]
DEA No. 2744 [DBID]
DivK1c_000995 [DBID]
HSDB 3028 [DBID]
KBio1_000995 [DBID]
KBioGR_001016 [DBID]
nchembio747-comp24 [DBID]
NINDS_000995 [DBID]
NSC115748 [DBID]
SPBio_001113 [DBID]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 451.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.8±3.0 kJ/mol
Flash Point: 226.6±31.5 °C
Index of Refraction: 1.649
Molar Refractivity: 84.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.82
ACD/LogD (pH 5.5): 1.12
ACD/BCF (pH 5.5): 2.19
ACD/KOC (pH 5.5): 28.22
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 7.88
ACD/KOC (pH 7.4): 101.50
Polar Surface Area: 48 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 48.5±7.0 dyne/cm
Molar Volume: 230.6±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) =  5.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-011  (Modified Grain method)
    Subcooled liquid VP: 1.33E-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):  0.2239
       log Kow used: 5.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9344 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 :   4.68E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.382E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.55  (KowWin est)
  Log Kaw used:  -9.718  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.268
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6215
   Biowin2 (Non-Linear Model)     :   0.2139
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3856  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3195  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0988
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1423
 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):  1.77E-007 Pa (1.33E-009 mm Hg)
  Log Koa (Koawin est  ): 15.268
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.9 
       Octanol/air (Koa) model:  455 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 168.6682 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.761 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.215830 E-17 cm3/molecule-sec
      Half-Life =     0.517 Days (at 7E11 mol/cm3)
      Half-Life =     12.412 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.181E+005
      Log Koc:  5.791 

 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 = 3.574 (BCF = 3751)
       log Kow used: 5.55 (estimated)

 Volatilization from Water:
    Henry LC:  4.68E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.166E+008  hours   (9.025E+006 days)
    Half-Life from Model Lake : 2.363E+009  hours   (9.845E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              88.88  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.13  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       0.0121          1.36         1000       
   Water     5.8             900          1000       
   Soil      53.4            1.8e+003     1000       
   Sediment  40.8            8.1e+003     0          
     Persistence Time: 2.41e+003 hr

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