ChemSpider 2D Image | o-semidine | C12H12N2

o-semidine

  • Molecular FormulaC12H12N2
  • Average mass184.237 Da
  • Monoisotopic mass184.100052 Da
  • ChemSpider ID61594

More details:

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

o-Aminodiphenylamine
1,2-Benzenediamine, N1-phenyl- [ACD/Index Name]
1,2-Benzenediamine, N-phenyl-
208-606-9 [EINECS]
2-Aminodiphenylamine
534-85-0 [RN]
N1-Phenylbenzene-1,2-diamine
N-Phenyl-1,2-benzenediamine [ACD/IUPAC Name]
N-Phényl-1,2-benzènediamine [French] [ACD/IUPAC Name]
N-Phenyl-1,2-benzoldiamin [German] [ACD/IUPAC Name]
More...

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

G2X60K1Y26 [DBID]
MFCD00007685 [DBID]
07900_FLUKA [DBID]
AIDS167122 [DBID]
AIDS-167122 [DBID]
C.I. 50005 [DBID]
e2 [DBID]
MLS000567679 [DBID]
NSC 18731 [DBID]
NSC18731 [DBID]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 332.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.5±3.0 kJ/mol
Flash Point: 181.6±26.8 °C
Index of Refraction: 1.684
Molar Refractivity: 59.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.02
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 34.54
ACD/KOC (pH 5.5): 428.77
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 37.59
ACD/KOC (pH 7.4): 466.56
Polar Surface Area: 38 Å2
Polarizability: 23.7±0.5 10-24cm3
Surface Tension: 53.4±3.0 dyne/cm
Molar Volume: 157.8±3.0 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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000295  (Modified Grain method)
    MP  (exp database):  79.5 deg C
    BP  (exp database):  313 deg C
    Subcooled liquid VP: 0.000976 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):  492.6
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  700.94 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.71E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.452E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -7.819  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.189
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3204
   Biowin2 (Non-Linear Model)     :   0.1649
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5441  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3700  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0774
   Biowin6 (MITI Non-Linear Model):   0.0153
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3602
 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):  0.13 Pa (0.000976 mm Hg)
  Log Koa (Koawin est  ): 10.189
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.31E-005 
       Octanol/air (Koa) model:  0.00379 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000832 
       Mackay model           :  0.00184 
       Octanol/air (Koa) model:  0.233 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00134 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3120
      Log Koc:  3.494 

 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 = 1.128 (BCF = 13.43)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  3.71E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.142E+006  hours   (8.925E+004 days)
    Half-Life from Model Lake : 2.337E+007  hours   (9.737E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  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       0.00302         1.28         1000       
   Water     17.8            900          1000       
   Soil      82.1            1.8e+003     1000       
   Sediment  0.116           8.1e+003     0          
     Persistence Time: 1.54e+003 hr

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