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Search term: MF = 'C_{16}H_{17}BrN_{2}'

ChemSpider 2D Image | 3'-Bromo-4'-imino-3',4'-dihydro-1'H-spiro[cyclohexane-1,2'-naphthalene]-3'-carbonitrile | C16H17BrN2

3'-Bromo-4'-imino-3',4'-dihydro-1'H-spiro[cyclohexane-1,2'-naphthalene]-3'-carbonitrile

  • Molecular FormulaC16H17BrN2
  • Average mass317.224 Da
  • Monoisotopic mass316.057495 Da
  • ChemSpider ID12989050

More details:






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

3'-Brom-4'-imino-3',4'-dihydro-1'H-spiro[cyclohexane-1,2'-naphthalene]-3'-carbonitril [German] [ACD/IUPAC Name]
3'-Bromo-4'-imino-3',4'-dihydro-1'H-spiro[cyclohexane-1,2'-naphthalene]-3'-carbonitrile [ACD/IUPAC Name]
3'-Bromo-4'-imino-3',4'-dihydro-1'H-spiro[cyclohexane-1,2'-naphthalene]-3'-carbonitrile [French] [ACD/IUPAC Name]
Spiro[cyclohexane-1,2'(1'H)-naphthalene]-3'-carbonitrile, 3'-bromo-3',4'-dihydro-4'-imino- [ACD/Index Name]
135586-96-8 [RN]
2-bromo-1-iminospiro[4H-naphthalene-3,1'-cyclohexane]-2-carbonitrile
3',4'-Dihydro-3'-bromo-4'-iminospiro(cyclohexane-1,2'-(1'H)naphthalene)-3'-carbonitrile
3-Bromo-4-imino-3-cyano-1,2,3,4-tetrahydrospiro(naphthalene-2,1'-cyclohexane)
Spiro(cyclohexane-1,2'(1'H)-naphthalene)-3'-carbonitrile, 3',4'-dihydro-3'-bromo-4'-imino-
SPIRO(CYCLOHEXANE-1,2-1H-NAPHTHALENE)-3-CARBONITRILE,3,4-DIHYDRO-3-BROMO-4-IMINO-

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

BRN 5344623 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 470.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.3±3.0 kJ/mol
Flash Point: 238.3±28.7 °C
Index of Refraction: 1.653
Molar Refractivity: 81.1±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.54
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 74.02
ACD/KOC (pH 5.5): 354.21
ACD/LogD (pH 7.4): 4.21
ACD/BCF (pH 7.4): 899.09
ACD/KOC (pH 7.4): 4302.58
Polar Surface Area: 48 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 52.2±7.0 dyne/cm
Molar Volume: 221.5±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) =  6.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.69E-008  (Modified Grain method)
    Subcooled liquid VP: 3.09E-006 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):  0.01404
       log Kow used: 6.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.079271 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Schiff Bases

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.881E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.53  (KowWin est)
  Log Kaw used:  -6.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.795
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5442
   Biowin2 (Non-Linear Model)     :   0.0153
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9456  (months      )
   Biowin4 (Primary Survey Model) :   2.9848  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1478
   Biowin6 (MITI Non-Linear Model):   0.0098
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5769
 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):  0.000412 Pa (3.09E-006 mm Hg)
  Log Koa (Koawin est  ): 12.795
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00728 
       Octanol/air (Koa) model:  1.53 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.208 
       Mackay model           :  0.368 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.0265 E-12 cm3/molecule-sec
      Half-Life =     0.763 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.151 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.288 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.689E+004
      Log Koc:  4.755 

 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 = 4.327 (BCF = 2.124e+004)
       log Kow used: 6.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.841E+004  hours   (3267 days)
    Half-Life from Model Lake : 8.555E+005  hours   (3.565E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.47  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.70  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       0.031           18.3         1000       
   Water     1.63            1.44e+003    1000       
   Soil      42.3            2.88e+003    1000       
   Sediment  56              1.3e+004     0          
     Persistence Time: 5.49e+003 hr




                    

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